4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid

C10H8ClF3O3 — CID 70129803

IUPAC4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid
SMILESCOc1c(Cl)ccc(C(=O)O)c1CC(F)(F)F
InChIInChI=1S/C10H8ClF3O3/c1-17-8-6(4-10(12,13)14)5(9(15)16)2-3-7(8)11/h2-3H,4H2,1H3,(H,15,16)
InChIKeyYOPLPGAFJNBXQE-UHFFFAOYSA-N
MW268.62 g/mol
LogP3.15
Rot. Bonds3

About 4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid

4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid (PubChem CID 70129803) has the molecular formula C10H8ClF3O3 and a molecular weight of 268.62 g/mol. Its IUPAC name is 4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid
PubChem CID70129803
Molecular FormulaC10H8ClF3O3
Molecular Weight268.62 g/mol
Exact Mass268.01
IUPAC Name4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid
SMILESCOc1c(Cl)ccc(C(=O)O)c1CC(F)(F)F
InChIInChI=1S/C10H8ClF3O3/c1-17-8-6(4-10(12,13)14)5(9(15)16)2-3-7(8)11/h2-3H,4H2,1H3,(H,15,16)
InChIKeyYOPLPGAFJNBXQE-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-chloro-2-methoxybenzoic acid
CID 84670289
1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 118827634
2-chloro-3-methoxyterephthalic acid
CID 126601706
1-(4-chloro-2,3-dimethoxyphenyl)ethanone
CID 84680566
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
4-chloro-2-ethyl-3-hydroxybenzoic acid
CID 174469710
4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974
methyl 2-(3,6-dichloro-2-methoxyphenyl)-2,2-difluoroacetate
CID 166132525
2-methoxy-4-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 54088454
2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
CID 131608616
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
3-tert-butylperoxy-2,4-dichlorobenzoic acid
CID 88604863

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid?
The IUPAC name of 4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid (CID 70129803) is 4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid?
The canonical SMILES for 4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid is COc1c(Cl)ccc(C(=O)O)c1CC(F)(F)F.
What is the InChIKey of 4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid?
The InChIKey is YOPLPGAFJNBXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O3/c1-17-8-6(4-10(12,13)14)5(9(15)16)2-3-7(8)11/h2-3H,4H2,1H3,(H,15,16).
What are the key properties of 4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid?
4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid has a molecular weight of 268.62 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid is sourced from PubChem (CID 70129803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).