3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid

C12H13ClF3NO2 — CID 79623354

IUPAC3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClF3NO2/c1-11(2,10(18)19)6-17-9-4-3-7(5-8(9)13)12(14,15)16/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyGQXQMBSHJUGLCT-UHFFFAOYSA-N
MW295.69 g/mol
LogP3.88
Rot. Bonds4

About 3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid

3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid (PubChem CID 79623354) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
PubChem CID79623354
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClF3NO2/c1-11(2,10(18)19)6-17-9-4-3-7(5-8(9)13)12(14,15)16/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyGQXQMBSHJUGLCT-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]pentan-3-ol
CID 114493143
2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid
CID 103250837
(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid
CID 103250830
2-[2-chloro-4-(trifluoromethyl)anilino]-1-piperidin-1-ylethanone
CID 60694052
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 107445058
N-[2-chloro-4-(trifluoromethyl)phenyl]hydroxylamine
CID 54381375
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline
CID 63442300
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 17102273

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid (CID 79623354) is 3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid is CC(C)(CNc1ccc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid?
The InChIKey is GQXQMBSHJUGLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-11(2,10(18)19)6-17-9-4-3-7(5-8(9)13)12(14,15)16/h3-5,17H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid?
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid has a molecular weight of 295.69 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).