1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one

C12H12F3NO — CID 3572960

IUPAC1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one
SMILESO=C(C=CNCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO/c13-12(14,15)11(17)7-9-16-8-6-10-4-2-1-3-5-10/h1-5,7,9,16H,6,8H2
InChIKeyBJWWSCMTCOWXGU-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.46
Rot. Bonds5

About 1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one

1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one (PubChem CID 3572960) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one
PubChem CID3572960
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one
SMILESO=C(C=CNCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO/c13-12(14,15)11(17)7-9-16-8-6-10-4-2-1-3-5-10/h1-5,7,9,16H,6,8H2
InChIKeyBJWWSCMTCOWXGU-UHFFFAOYSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-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

(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one
CID 14691051
(E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one
CID 10015355
N,3-diphenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134355
1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
CID 4143702
(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
CID 11053414
N-[3-(2-phenylethylamino)prop-2-enyl]benzamide
CID 70265717
methane;N-(2-phenylethyl)formamide
CID 143644399
(E)-3-[2-(2-methylphenyl)ethylamino]prop-2-enoic acid
CID 103256398
3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134525
[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate
CID 11087600
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]azanium;2,2,2-trifluoroacetate
CID 11056726

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one (CID 3572960) is 1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one is O=C(C=CNCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one?
The InChIKey is BJWWSCMTCOWXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-12(14,15)11(17)7-9-16-8-6-10-4-2-1-3-5-10/h1-5,7,9,16H,6,8H2.
What are the key properties of 1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one?
1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one has a molecular weight of 243.23 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one is sourced from PubChem (CID 3572960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).