2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid

C11H11ClF3NO3 — CID 171849059

IUPAC2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11ClF3NO3/c1-10(2,9(17)18)16-6-3-4-8(7(12)5-6)19-11(13,14)15/h3-5,16H,1-2H3,(H,17,18)
InChIKeyNLIVOWGBVCDYAN-UHFFFAOYSA-N
MW297.66 g/mol
LogP3.51
Rot. Bonds4

About 2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid

2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid (PubChem CID 171849059) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
PubChem CID171849059
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Name2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11ClF3NO3/c1-10(2,9(17)18)16-6-3-4-8(7(12)5-6)19-11(13,14)15/h3-5,16H,1-2H3,(H,17,18)
InChIKeyNLIVOWGBVCDYAN-UHFFFAOYSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic 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-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride
CID 142726739
1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid
CID 171849054
2-(4-carbamoyl-3-chloroanilino)-2-methylpropanoic acid
CID 55153736
6-[[3-chloro-4-(trifluoromethoxy)anilino]methyl]-5-fluoro-1-benzofuran-2-carboxylic acid
CID 118452491
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
1-chloro-3-[3-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
CID 174687505
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
4-[3-chloro-4-(trifluoromethoxy)anilino]oxane-4-carboxamide
CID 171848904
2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid
CID 58083478
N-[3-bromo-4-(trifluoromethoxy)phenyl]-5-chlorofuran-2-carboxamide
CID 107336561
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid (CID 171849059) is 2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid is CC(C)(Nc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid?
The InChIKey is NLIVOWGBVCDYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3/c1-10(2,9(17)18)16-6-3-4-8(7(12)5-6)19-11(13,14)15/h3-5,16H,1-2H3,(H,17,18).
What are the key properties of 2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid?
2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid has a molecular weight of 297.66 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 171849059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).