4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid

C13H11F3O4 — CID 117465474

IUPAC4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid
SMILESO=C(O)c1c(F)cc(C2(C(=O)O)CCCC2)c(F)c1F
InChIInChI=1S/C13H11F3O4/c14-7-5-6(9(15)10(16)8(7)11(17)18)13(12(19)20)3-1-2-4-13/h5H,1-4H2,(H,17,18)(H,19,20)
InChIKeyFAZZIBBEMJYUOI-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.70
Rot. Bonds3

About 4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid

4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid (PubChem CID 117465474) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid.

Molecular Properties

Compound Name4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid
PubChem CID117465474
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid
SMILESO=C(O)c1c(F)cc(C2(C(=O)O)CCCC2)c(F)c1F
InChIInChI=1S/C13H11F3O4/c14-7-5-6(9(15)10(16)8(7)11(17)18)13(12(19)20)3-1-2-4-13/h5H,1-4H2,(H,17,18)(H,19,20)
InChIKeyFAZZIBBEMJYUOI-UHFFFAOYSA-N
XLogP2.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-2,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 117114085
1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid
CID 117114337
1-(4-chloro-2,3,5-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 117112356
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid
CID 117439170
1-(5-fluoro-4-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 84799147
1-(4-fluoro-2,5-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388630
1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117424291
1-(3,4,5-trifluoro-2-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 84795239
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
CID 117449792

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid?
The IUPAC name of 4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid (CID 117465474) is 4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid.
What is the SMILES notation for 4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid?
The canonical SMILES for 4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid is O=C(O)c1c(F)cc(C2(C(=O)O)CCCC2)c(F)c1F.
What is the InChIKey of 4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid?
The InChIKey is FAZZIBBEMJYUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c14-7-5-6(9(15)10(16)8(7)11(17)18)13(12(19)20)3-1-2-4-13/h5H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid?
4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid has a molecular weight of 288.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid is sourced from PubChem (CID 117465474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).