3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid

C14H15FO3 — CID 53436276

IUPAC3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C14H15FO3/c15-12-6-4-9(5-7-12)13(16)10-2-1-3-11(8-10)14(17)18/h4-7,10-11H,1-3,8H2,(H,17,18)
InChIKeyLFNKATYHEDQSIH-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.90
Rot. Bonds3

About 3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid

3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 53436276) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
PubChem CID53436276
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C14H15FO3/c15-12-6-4-9(5-7-12)13(16)10-2-1-3-11(8-10)14(17)18/h4-7,10-11H,1-3,8H2,(H,17,18)
InChIKeyLFNKATYHEDQSIH-UHFFFAOYSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid (CID 53436276) is 3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is LFNKATYHEDQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3/c15-12-6-4-9(5-7-12)13(16)10-2-1-3-11(8-10)14(17)18/h4-7,10-11H,1-3,8H2,(H,17,18).
What are the key properties of 3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid?
3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 250.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53436276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).