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

C13H13FO4 — CID 117383281

IUPAC5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid
SMILESCc1cc(F)c(C2(C(=O)O)CCC2)cc1C(=O)O
InChIInChI=1S/C13H13FO4/c1-7-5-10(14)9(6-8(7)11(15)16)13(12(17)18)3-2-4-13/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyQYVASRBGBQDVFY-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.34
Rot. Bonds3

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

5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid (PubChem CID 117383281) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is 5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid
PubChem CID117383281
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid
SMILESCc1cc(F)c(C2(C(=O)O)CCC2)cc1C(=O)O
InChIInChI=1S/C13H13FO4/c1-7-5-10(14)9(6-8(7)11(15)16)13(12(17)18)3-2-4-13/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyQYVASRBGBQDVFY-UHFFFAOYSA-N
XLogP2.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
CID 117449792
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117348898
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117357150
1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344418
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419815
1-(5-fluoro-4-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 84799147
1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid
CID 84801765
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117462812
1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid
CID 117439170
1-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117388603

Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid?
The IUPAC name of 5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid (CID 117383281) is 5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid?
The canonical SMILES for 5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid is Cc1cc(F)c(C2(C(=O)O)CCC2)cc1C(=O)O.
What is the InChIKey of 5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid?
The InChIKey is QYVASRBGBQDVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4/c1-7-5-10(14)9(6-8(7)11(15)16)13(12(17)18)3-2-4-13/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid?
5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid has a molecular weight of 252.24 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 117383281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).