2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid

C13H13FO3 — CID 67124504

IUPAC2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid
SMILESO=C1CCC(C(=O)O)C(c2ccc(F)cc2)C1
InChIInChI=1S/C13H13FO3/c14-9-3-1-8(2-4-9)12-7-10(15)5-6-11(12)13(16)17/h1-4,11-12H,5-7H2,(H,16,17)
InChIKeyOTCCWMJXYIYCCX-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.36
Rot. Bonds2

About 2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid

2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid (PubChem CID 67124504) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid
PubChem CID67124504
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid
SMILESO=C1CCC(C(=O)O)C(c2ccc(F)cc2)C1
InChIInChI=1S/C13H13FO3/c14-9-3-1-8(2-4-9)12-7-10(15)5-6-11(12)13(16)17/h1-4,11-12H,5-7H2,(H,16,17)
InChIKeyOTCCWMJXYIYCCX-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid (CID 67124504) is 2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid is O=C1CCC(C(=O)O)C(c2ccc(F)cc2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is OTCCWMJXYIYCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3/c14-9-3-1-8(2-4-9)12-7-10(15)5-6-11(12)13(16)17/h1-4,11-12H,5-7H2,(H,16,17).
What are the key properties of 2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid?
2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 236.24 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 67124504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).