5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid

C15H17FO4 — CID 117449792

IUPAC5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H17FO4/c1-9-7-12(16)10(13(17)18)8-11(9)15(14(19)20)5-3-2-4-6-15/h7-8H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyPXEKQIZSSFFUFA-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.12
Rot. Bonds3

About 5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid

5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid (PubChem CID 117449792) has the molecular formula C15H17FO4 and a molecular weight of 280.29 g/mol. Its IUPAC name is 5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
PubChem CID117449792
Molecular FormulaC15H17FO4
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H17FO4/c1-9-7-12(16)10(13(17)18)8-11(9)15(14(19)20)5-3-2-4-6-15/h7-8H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyPXEKQIZSSFFUFA-UHFFFAOYSA-N
XLogP3.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid
CID 117383281
1-(5-fluoro-4-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 84799147
1-(5-fluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117344962
5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid
CID 117346746
5-(1-carboxycyclohexyl)-2,4-dihydroxybenzoic acid
CID 117449718
1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344418
1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117424291
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419815
2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
CID 117341660
1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117388765

Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid?
The IUPAC name of 5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid (CID 117449792) is 5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid?
The canonical SMILES for 5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid is Cc1cc(F)c(C(=O)O)cc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid?
The InChIKey is PXEKQIZSSFFUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO4/c1-9-7-12(16)10(13(17)18)8-11(9)15(14(19)20)5-3-2-4-6-15/h7-8H,2-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid?
5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid has a molecular weight of 280.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 117449792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).