1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid

C13H14ClFO3 — CID 117434480

IUPAC1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
SMILESCOc1c(C2(C(=O)O)CCCC2)ccc(Cl)c1F
InChIInChI=1S/C13H14ClFO3/c1-18-11-8(4-5-9(14)10(11)15)13(12(16)17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyJMPIMPSAJWMEAY-UHFFFAOYSA-N
MW272.70 g/mol
LogP3.38
Rot. Bonds3

About 1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid

1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117434480) has the molecular formula C13H14ClFO3 and a molecular weight of 272.70 g/mol. Its IUPAC name is 1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
PubChem CID117434480
Molecular FormulaC13H14ClFO3
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Name1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
SMILESCOc1c(C2(C(=O)O)CCCC2)ccc(Cl)c1F
InChIInChI=1S/C13H14ClFO3/c1-18-11-8(4-5-9(14)10(11)15)13(12(16)17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyJMPIMPSAJWMEAY-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117428788
1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394988
1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
1-(3-fluoro-2-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 117321558
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702
1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117462402
1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117411320
1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
CID 117394993
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172
1-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117438584

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid (CID 117434480) is 1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid is COc1c(C2(C(=O)O)CCCC2)ccc(Cl)c1F.
What is the InChIKey of 1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is JMPIMPSAJWMEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO3/c1-18-11-8(4-5-9(14)10(11)15)13(12(16)17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid?
1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 272.70 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117434480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).