1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid

C22H31FO2 — CID 57221369

IUPAC1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C2CCC(C(=O)O)(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H31FO2/c1-2-3-16-4-6-17(7-5-16)18-12-14-22(15-13-18,21(24)25)19-8-10-20(23)11-9-19/h8-11,16-18H,2-7,12-15H2,1H3,(H,24,25)
InChIKeyMQWGCPFOIIOHRT-UHFFFAOYSA-N
MW346.49 g/mol
LogP5.94
Rot. Bonds5

About 1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid

1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 57221369) has the molecular formula C22H31FO2 and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID57221369
Molecular FormulaC22H31FO2
Molecular Weight346.49 g/mol
Exact Mass346.23
IUPAC Name1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C2CCC(C(=O)O)(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C22H31FO2/c1-2-3-16-4-6-17(7-5-16)18-12-14-22(15-13-18,21(24)25)19-8-10-20(23)11-9-19/h8-11,16-18H,2-7,12-15H2,1H3,(H,24,25)
InChIKeyMQWGCPFOIIOHRT-UHFFFAOYSA-N
XLogP5.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 57164054
1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 88636319
1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 67939995
1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 173398800
1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57259397
[1-methyl-4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139782194
4-butyl-1-(4-propylphenyl)cyclohexane-1-carboxylic acid
CID 56979424
1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 57255479
1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 67787140
4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 57165971
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid (CID 57221369) is 1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid is CCCC1CCC(C2CCC(C(=O)O)(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is MQWGCPFOIIOHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FO2/c1-2-3-16-4-6-17(7-5-16)18-12-14-22(15-13-18,21(24)25)19-8-10-20(23)11-9-19/h8-11,16-18H,2-7,12-15H2,1H3,(H,24,25).
What are the key properties of 1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid?
1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 346.49 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57221369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).