1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid

C11H9ClF2O3 — CID 117411320

IUPAC1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1c(Cl)cc(C2(C(=O)O)CC2)c(F)c1F
InChIInChI=1S/C11H9ClF2O3/c1-17-9-6(12)4-5(7(13)8(9)14)11(2-3-11)10(15)16/h4H,2-3H2,1H3,(H,15,16)
InChIKeyBJGBJKDSGSHZCF-UHFFFAOYSA-N
MW262.64 g/mol
LogP2.74
Rot. Bonds3

About 1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid

1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117411320) has the molecular formula C11H9ClF2O3 and a molecular weight of 262.64 g/mol. Its IUPAC name is 1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID117411320
Molecular FormulaC11H9ClF2O3
Molecular Weight262.64 g/mol
Exact Mass262.02
IUPAC Name1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1c(Cl)cc(C2(C(=O)O)CC2)c(F)c1F
InChIInChI=1S/C11H9ClF2O3/c1-17-9-6(12)4-5(7(13)8(9)14)11(2-3-11)10(15)16/h4H,2-3H2,1H3,(H,15,16)
InChIKeyBJGBJKDSGSHZCF-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.64
LogP ≤ 52.74
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-fluoro-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117363591
1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117400321
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702
2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid
CID 117466386
1-(4-chloro-2,3,5-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 117112356
1-(3-chloro-2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 117337097
1-(3-chloro-5-ethyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117389834
1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117434480
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(4-fluoro-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799155
1-(3-fluoro-2-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 117321558
1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine
CID 117409102

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid (CID 117411320) is 1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid is COc1c(Cl)cc(C2(C(=O)O)CC2)c(F)c1F.
What is the InChIKey of 1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is BJGBJKDSGSHZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O3/c1-17-9-6(12)4-5(7(13)8(9)14)11(2-3-11)10(15)16/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid?
1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 262.64 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117411320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).