1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid

C13H13ClF2O2 — CID 117439165

IUPAC1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1cc(Cl)c(F)c(C2(C(=O)O)CCCC2)c1F
InChIInChI=1S/C13H13ClF2O2/c1-7-6-8(14)11(16)9(10(7)15)13(12(17)18)4-2-3-5-13/h6H,2-5H2,1H3,(H,17,18)
InChIKeyZXTHDEOQYHGRHG-UHFFFAOYSA-N
MW274.69 g/mol
LogP3.82
Rot. Bonds2

About 1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid

1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117439165) has the molecular formula C13H13ClF2O2 and a molecular weight of 274.69 g/mol. Its IUPAC name is 1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid
PubChem CID117439165
Molecular FormulaC13H13ClF2O2
Molecular Weight274.69 g/mol
Exact Mass274.06
IUPAC Name1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1cc(Cl)c(F)c(C2(C(=O)O)CCCC2)c1F
InChIInChI=1S/C13H13ClF2O2/c1-7-6-8(14)11(16)9(10(7)15)13(12(17)18)4-2-3-5-13/h6H,2-5H2,1H3,(H,17,18)
InChIKeyZXTHDEOQYHGRHG-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.69
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117388765
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702
1-(6-chloro-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117425446
1-(4-chloro-2,3,5,6-tetrafluorophenyl)cyclopentane-1-carboxylic acid
CID 117114219
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117469962
1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid
CID 84801765
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497851
1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117361873
1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117429684
1-(2-fluoro-6-methoxy-3,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799157
1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117462402
1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 84799391

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid (CID 117439165) is 1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid is Cc1cc(Cl)c(F)c(C2(C(=O)O)CCCC2)c1F.
What is the InChIKey of 1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is ZXTHDEOQYHGRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O2/c1-7-6-8(14)11(16)9(10(7)15)13(12(17)18)4-2-3-5-13/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid?
1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 274.69 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117439165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).