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

C13H13ClF2O3 — CID 117469702

IUPAC1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
SMILESCOc1c(F)cc(Cl)c(F)c1C1(C(=O)O)CCCC1
InChIInChI=1S/C13H13ClF2O3/c1-19-11-8(15)6-7(14)10(16)9(11)13(12(17)18)4-2-3-5-13/h6H,2-5H2,1H3,(H,17,18)
InChIKeyKRBFASICYUOSKB-UHFFFAOYSA-N
MW290.69 g/mol
LogP3.52
Rot. Bonds3

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

1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117469702) has the molecular formula C13H13ClF2O3 and a molecular weight of 290.69 g/mol. Its IUPAC name is 1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
PubChem CID117469702
Molecular FormulaC13H13ClF2O3
Molecular Weight290.69 g/mol
Exact Mass290.05
IUPAC Name1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
SMILESCOc1c(F)cc(Cl)c(F)c1C1(C(=O)O)CCCC1
InChIInChI=1S/C13H13ClF2O3/c1-19-11-8(15)6-7(14)10(16)9(11)13(12(17)18)4-2-3-5-13/h6H,2-5H2,1H3,(H,17,18)
InChIKeyKRBFASICYUOSKB-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117439165
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497851
1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117400321
1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117495294
1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117462402
1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117434480
1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117411320
1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid
CID 117439170
1-(2,6-difluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393686
1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid
CID 117495291
1-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)cyclohexane-1-carboxylic acid
CID 117495343

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid (CID 117469702) is 1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid is COc1c(F)cc(Cl)c(F)c1C1(C(=O)O)CCCC1.
What is the InChIKey of 1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is KRBFASICYUOSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O3/c1-19-11-8(15)6-7(14)10(16)9(11)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-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid?
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 290.69 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117469702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).