4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid

C23H36FNO2 — CID 67876344

IUPAC4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid
SMILESN#CCCC1CCC(C2CCC(C(=O)O)(C3(CF)CCCCC3)CC2)CC1
InChIInChI=1S/C23H36FNO2/c24-17-22(12-2-1-3-13-22)23(21(26)27)14-10-20(11-15-23)19-8-6-18(7-9-19)5-4-16-25/h18-20H,1-15,17H2,(H,26,27)
InChIKeyGZNBWRHCOCWKKP-UHFFFAOYSA-N
MW377.54 g/mol
LogP6.28
Rot. Bonds6

About 4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid

4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid (PubChem CID 67876344) has the molecular formula C23H36FNO2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid
PubChem CID67876344
Molecular FormulaC23H36FNO2
Molecular Weight377.54 g/mol
Exact Mass377.27
IUPAC Name4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid
SMILESN#CCCC1CCC(C2CCC(C(=O)O)(C3(CF)CCCCC3)CC2)CC1
InChIInChI=1S/C23H36FNO2/c24-17-22(12-2-1-3-13-22)23(21(26)27)14-10-20(11-15-23)19-8-6-18(7-9-19)5-4-16-25/h18-20H,1-15,17H2,(H,26,27)
InChIKeyGZNBWRHCOCWKKP-UHFFFAOYSA-N
XLogP6.28
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.54
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-Cyanobicyclo(2.2.2)octane-1-carboxylic acid
CID 3600093
2-(2-Cyano-2-adamantyl)acetic acid
CID 24944726
2-Cyanobicyclo[2.2.2]octane-2-carboxylic acid
CID 132327918
4-[2-[4-(4-Butylcyclohexyl)cyclohexyl]pentan-3-yl]-3-fluoro-4-propylcyclohexane-1-carboxylic acid
CID 19776144
2-Fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid
CID 19776146
4-[2-[4-(4-Butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid
CID 19776160
4-[2-[4-(4-Butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid
CID 19776162
3-Fluoro-4-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]heptan-3-yl]cyclohexane-1-carboxylic acid
CID 19776168
4-[1-[4-(4-Butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid
CID 54328128
4-[2-[4-(4-Butylcyclohexyl)cyclohexyl]ethyl]-3-fluoro-1,4-dipropylcyclohexane-1-carboxylic acid
CID 54332410
4-[2-[4-(4-Butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid
CID 54521024
1-[3-Fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid
CID 57078464

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid (CID 67876344) is 4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid is N#CCCC1CCC(C2CCC(C(=O)O)(C3(CF)CCCCC3)CC2)CC1.
What is the InChIKey of 4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The InChIKey is GZNBWRHCOCWKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FNO2/c24-17-22(12-2-1-3-13-22)23(21(26)27)14-10-20(11-15-23)19-8-6-18(7-9-19)5-4-16-25/h18-20H,1-15,17H2,(H,26,27).
What are the key properties of 4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid?
4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid has a molecular weight of 377.54 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyanoethyl)cyclohexyl]-1-[1-(fluoromethyl)cyclohexyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67876344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).