4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid

C15H17FO3 — CID 116918664

IUPAC4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)C2CCC(C(=O)O)CC2)ccc1F
InChIInChI=1S/C15H17FO3/c1-9-8-12(6-7-13(9)16)14(17)10-2-4-11(5-3-10)15(18)19/h6-8,10-11H,2-5H2,1H3,(H,18,19)
InChIKeyZQBTVZFYIRFLFK-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.21
Rot. Bonds3

About 4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid

4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 116918664) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid
PubChem CID116918664
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)C2CCC(C(=O)O)CC2)ccc1F
InChIInChI=1S/C15H17FO3/c1-9-8-12(6-7-13(9)16)14(17)10-2-4-11(5-3-10)15(18)19/h6-8,10-11H,2-5H2,1H3,(H,18,19)
InChIKeyZQBTVZFYIRFLFK-UHFFFAOYSA-N
XLogP3.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluoro-3-methylphenyl)-(4-methylcyclohexyl)methanone
CID 62790630
cycloheptyl-(4-fluoro-3-methylphenyl)methanone
CID 65399772
(4-ethylcyclohexyl)-(4-fluoro-3-methylphenyl)methanone
CID 64775002
(4-tert-butylcyclohexyl)-(4-fluoro-3-methylphenyl)methanone
CID 65400283
cis-(1R,3S)-3-[(4-fluoro-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318365
(3,4-difluorophenyl)-[4-(methylamino)cyclohexyl]methanone
CID 116917605
(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanone
CID 63935252
4-(4-carboxycyclohexanecarbonyl)benzoic acid
CID 71338600
(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105098223
[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-(4-fluoro-3-methylphenyl)methanone
CID 110394232
cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid
CID 53471360
1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 79908392

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid (CID 116918664) is 4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid is Cc1cc(C(=O)C2CCC(C(=O)O)CC2)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZQBTVZFYIRFLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3/c1-9-8-12(6-7-13(9)16)14(17)10-2-4-11(5-3-10)15(18)19/h6-8,10-11H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid?
4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 264.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116918664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).