2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid

C11H10ClF3O3 — CID 117454100

IUPAC2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1c(C(C)C(=O)O)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H10ClF3O3/c1-5(10(16)17)7-3-6(12)4-8(9(7)18-2)11(13,14)15/h3-5H,1-2H3,(H,16,17)
InChIKeyJBMIKVGLHBPYFH-UHFFFAOYSA-N
MW282.65 g/mol
LogP3.56
Rot. Bonds3

About 2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid

2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117454100) has the molecular formula C11H10ClF3O3 and a molecular weight of 282.65 g/mol. Its IUPAC name is 2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117454100
Molecular FormulaC11H10ClF3O3
Molecular Weight282.65 g/mol
Exact Mass282.03
IUPAC Name2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1c(C(C)C(=O)O)cc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H10ClF3O3/c1-5(10(16)17)7-3-6(12)4-8(9(7)18-2)11(13,14)15/h3-5H,1-2H3,(H,16,17)
InChIKeyJBMIKVGLHBPYFH-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 84707984
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 117454085
2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 117445688
5-chloro-1-fluoro-2-methoxy-3-(trifluoromethyl)benzene
CID 171001774
2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704413
2-(3-chloro-4-fluoro-2-methoxyphenyl)propanoic acid
CID 117337131
2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117353320
3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
CID 67041821
2-(5-chloro-2-ethoxy-3-methylphenyl)propanoic acid
CID 83899428
2-(3-chloro-5-ethyl-2-methoxyphenyl)propanoic acid
CID 83899438
2-(2,5-dichloro-3-fluorophenyl)propanoic acid
CID 117345921
3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid (CID 117454100) is 2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid is COc1c(C(C)C(=O)O)cc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is JBMIKVGLHBPYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O3/c1-5(10(16)17)7-3-6(12)4-8(9(7)18-2)11(13,14)15/h3-5H,1-2H3,(H,16,17).
What are the key properties of 2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid?
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 282.65 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117454100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).