1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid

C13H13FO3 — CID 118990070

IUPAC1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid
SMILESO=C1CCCC(C(=O)O)(c2ccc(F)cc2)C1
InChIInChI=1S/C13H13FO3/c14-10-5-3-9(4-6-10)13(12(16)17)7-1-2-11(15)8-13/h3-6H,1-2,7-8H2,(H,16,17)
InChIKeyBQDPQUYSQPEYQJ-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.29
Rot. Bonds2

About 1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid

1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid (PubChem CID 118990070) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid
PubChem CID118990070
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid
SMILESO=C1CCCC(C(=O)O)(c2ccc(F)cc2)C1
InChIInChI=1S/C13H13FO3/c14-10-5-3-9(4-6-10)13(12(16)17)7-1-2-11(15)8-13/h3-6H,1-2,7-8H2,(H,16,17)
InChIKeyBQDPQUYSQPEYQJ-UHFFFAOYSA-N
XLogP2.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)cyclopent-3-ene-1-carboxylic acid
CID 65353547
1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 6931371
bis[1-(4-fluorophenyl)cyclopropyl]methanone
CID 68859453
1-(3,5-difluorophenyl)-3-oxocyclobutane-1-carboxylic acid
CID 64906470
1-[1-(4-fluorophenyl)cyclobutyl]-2-methylpropan-1-one
CID 164836434
(3R)-3-[(4-fluorophenyl)methyl]-3-phenylcyclohexan-1-one
CID 170782073
1-[2-fluoro-5-(4-fluorophenyl)phenyl]cyclopentane-1-carboxylic acid
CID 117486987
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
3-tert-butyl-1-(4-fluorophenyl)cyclobutane-1-carboxylic acid
CID 65017269
1-hydroxy-3-oxocyclohexane-1-carboxylic acid
CID 85203947
4,4-bis(4-fluorophenyl)cyclohexan-1-one
CID 21295671
1-[1-(4-fluorophenyl)cyclobutyl]-2-methylpropan-1-one;1-[1-(4-fluorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[1-(4-fluorophenyl)cyclopentyl]-2-methylpropan-1-one;1-[1-(4-fluorophenyl)cyclopropyl]-2-methylpropan-1-one
CID 167684249

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid (CID 118990070) is 1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid is O=C1CCCC(C(=O)O)(c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid?
The InChIKey is BQDPQUYSQPEYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3/c14-10-5-3-9(4-6-10)13(12(16)17)7-1-2-11(15)8-13/h3-6H,1-2,7-8H2,(H,16,17).
What are the key properties of 1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid?
1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid has a molecular weight of 236.24 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 118990070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).