1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one

C11H10F3NO — CID 7392503

IUPAC1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one
SMILESC/N=C(\CC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO/c1-15-9(7-10(16)11(12,13)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3/b15-9+
InChIKeySJMBIUNNRRJSBD-OQLLNIDSSA-N
MW229.20 g/mol
LogP2.63
Rot. Bonds3

About 1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one

1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one (PubChem CID 7392503) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one
PubChem CID7392503
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one
SMILESC/N=C(\CC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO/c1-15-9(7-10(16)11(12,13)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3/b15-9+
InChIKeySJMBIUNNRRJSBD-OQLLNIDSSA-N
XLogP2.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one 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

1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one
CID 123893642
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856
1,1,1-trifluoro-8-phenylnon-8-en-2-one
CID 14435912
4,4,4-trifluoro-N'-methyl-3-oxobutanimidamide
CID 57210956
N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
CID 4647274
potassium;ethane;2-[(2,2,2-trifluoro-1-phenylethylidene)amino]acetate
CID 143181605
Lithium benzoate, 99%
CID 57451198
4-[(3-carboxy-1-phenylpropylidene)hydrazinylidene]-4-phenylbutanoic acid
CID 2834574
N-[(Z)-(3,3-dimethyl-1-phenylbutylidene)amino]acetamide
CID 59351039
1-phenylbutan-1-one
CID 10315
2,2-difluoro-1-phenylhexane-1,5-dione
CID 10561190
benzoic acid;methanol
CID 67901482

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one (CID 7392503) is 1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one is C/N=C(\CC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one?
The InChIKey is SJMBIUNNRRJSBD-OQLLNIDSSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-15-9(7-10(16)11(12,13)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3/b15-9+.
What are the key properties of 1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one?
1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one has a molecular weight of 229.20 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one is sourced from PubChem (CID 7392503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).