2-(4,4-Difluorocyclohexyl)acetic acid

Name: 2-(4,4-Difluorocyclohexyl)acetic acid
Brand: ChemScene
Availability: InStock
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CAS No. 915030-40-9
Cat. No. CS-0043687
Purity≥97%
MDL No.MFCD11042913

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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2-(4,4-Difluorocyclohexyl)acetic acid|CS-0043687

Structure of 915030-40-9

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General Information

CAS No. 915030-40-9
Cat. No. CS-0043687
Purity ≥97%
MDL No. MFCD11042913
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₁₂F₂O₂
Molecular Weight 178.18
Synonym(s) 4,4-Difluoro-cyclohexaneacetic acid
SMILES O=C(O)CC1CCC(F)(F)CC1

Description

This difluorocyclohexylacetic acid derivative features a rigid, electron-deficient cyclohexyl ring that enhances metabolic stability and membrane permeability. The para-substituted acetic acid moiety enables direct conjugation or derivatization in synthetic routes. Ideal for medicinal chemistry campaigns targeting CNS-penetrant bioactive molecules.

Application

2-(4,4-Difluorocyclohexyl)acetic acid serves as a versatile building block for medicinal chemistry and agrochemical synthesis, enabling the incorporation of a sterically constrained, lipophilic difluorocyclohexyl moiety. Its carboxylic acid functionality facilitates direct coupling or derivatization, while the 4,4-difluoro substitution enhances metabolic stability and modulates electronic properties. The compound exhibits good bench stability and is compatible with standard peptide coupling and functional group interconversions, supporting efficient route development in target-oriented synthesis.

Synthesis

Route1
- In-stock
  
  915213-54-6
- ~99%
- In-stock
  
  915030-40-9
References
- Schering Corporation Patent: US2006/264489 A1, 2006 ; Location in patent: Page/Page column 78 ;
Route2
- In-stock
  
  58012-34-3
- ~%
- In-stock
  
  915030-40-9
References
- Bristol-Myers Squibb Company; Hewawasam, Piyasena; Kadow, John F.; Lopez, Omar D.; Meanwell, Nicholas A.; Tu, Yong; Wang, Alan Xiangdong; Xu, Ningning; Gupta, Samayamunthula Venkata Satya Arun Kumar; Srinivasu, Pothukanuri; Kumar, Indasi Gopi; Kumar, Ponugupati Suresh; Belema, Makonen; Fridell, Robert A.; Gao, Min; Lemm, Julie A.; O'Boyle, II, Donald R.; Sun, Jin-Hua; Wang, Chunfu; Wang, Ying-Kai Patent: US2013/183269 A1, 2013 ;

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 37.3
LogP 2.2866
H_Acceptors 1
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Fatty ring compounds Cyclohexane compounds

Key Words

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2-(4,4-Difluorocyclohexyl)acetic acid

CAS No. 915030-40-9

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