2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate

C13H14F3NO3 — CID 162404580

IUPAC2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(Nc1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-9(18)12(2,11(19)20-8-13(14,15)16)17-10-6-4-3-5-7-10/h3-7,17H,8H2,1-2H3
InChIKeyXKQQRKVSDFHAHO-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.55
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate

2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate (PubChem CID 162404580) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate
PubChem CID162404580
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(Nc1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-9(18)12(2,11(19)20-8-13(14,15)16)17-10-6-4-3-5-7-10/h3-7,17H,8H2,1-2H3
InChIKeyXKQQRKVSDFHAHO-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate 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

ethyl 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
CID 59200602
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
2-anilino-3,3,3-trifluoro-2-methylpropanoic acid
CID 106523306
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
3-anilino-3-methyl-4-phenylbutan-2-one
CID 131859757
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 2-anilino-2-methylheptanoate
CID 80558019
2,2,2-trifluoroethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175012156
2-anilino-2-methylpentanoic acid
CID 60992039
ethyl 2-anilino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868091
N-(2-anilino-1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide
CID 2817483

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate (CID 162404580) is 2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate is CC(=O)C(C)(Nc1ccccc1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate?
The InChIKey is XKQQRKVSDFHAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-9(18)12(2,11(19)20-8-13(14,15)16)17-10-6-4-3-5-7-10/h3-7,17H,8H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate?
2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate has a molecular weight of 289.25 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-anilino-2-methyl-3-oxobutanoate is sourced from PubChem (CID 162404580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).