2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid

C10H8F3NO3 — CID 83630391

IUPAC2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO3/c1-14(8(15)9(16)17)7-4-2-6(3-5-7)10(11,12)13/h2-5H,1H3,(H,16,17)
InChIKeyWHLODPAUJNELTJ-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.75
Rot. Bonds1

About 2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid

2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid (PubChem CID 83630391) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid
PubChem CID83630391
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO3/c1-14(8(15)9(16)17)7-4-2-6(3-5-7)10(11,12)13/h2-5H,1H3,(H,16,17)
InChIKeyWHLODPAUJNELTJ-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic 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

methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
2-amino-N-methyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 83538987
N-methyl-N-[4-(trifluoromethyl)phenyl]but-2-ynamide
CID 146585049
N,N-dimethyl-4-(trifluoromethyl)aniline
CID 6432341
3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea
CID 125488846
N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 18709951
4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992368
tert-butyl N-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamate
CID 171654852
2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 62648084
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea
CID 21398150
N-tert-butyl-N-methyl-4-(trifluoromethyl)aniline
CID 146573346

Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid?
The IUPAC name of 2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid (CID 83630391) is 2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid is CN(C(=O)C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid?
The InChIKey is WHLODPAUJNELTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-14(8(15)9(16)17)7-4-2-6(3-5-7)10(11,12)13/h2-5H,1H3,(H,16,17).
What are the key properties of 2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid?
2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid has a molecular weight of 247.17 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid is sourced from PubChem (CID 83630391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).