1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one

C11H7F6NO — CID 2842949

IUPAC1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one
SMILESO=C(C=CNc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H7F6NO/c12-10(13,14)7-2-1-3-8(6-7)18-5-4-9(19)11(15,16)17/h1-6,18H
InChIKeyRFKAPZRAJMGVBU-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.76
Rot. Bonds3

About 1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one

1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one (PubChem CID 2842949) has the molecular formula C11H7F6NO and a molecular weight of 283.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one
PubChem CID2842949
Molecular FormulaC11H7F6NO
Molecular Weight283.17 g/mol
Exact Mass283.04
IUPAC Name1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one
SMILESO=C(C=CNc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H7F6NO/c12-10(13,14)7-2-1-3-8(6-7)18-5-4-9(19)11(15,16)17/h1-6,18H
InChIKeyRFKAPZRAJMGVBU-UHFFFAOYSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]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

(E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 2267875
(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858523
(Z)-2-imino-3-oxo-5-[3-(trifluoromethyl)anilino]pent-4-enehydrazide
CID 163566114
N-[(Z)-1-amino-3-[3-(trifluoromethyl)anilino]prop-2-enylidene]-2-phenylacetamide
CID 142372061
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
N-(3-formamidophenyl)-3-(trifluoromethyl)benzamide
CID 86646005
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
(E)-4-methyl-N-[3-(trifluoromethyl)phenyl]pent-2-enamide
CID 127125729
4-phenyl-N-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 57294519
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
CID 90197114

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one (CID 2842949) is 1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one is O=C(C=CNc1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one?
The InChIKey is RFKAPZRAJMGVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NO/c12-10(13,14)7-2-1-3-8(6-7)18-5-4-9(19)11(15,16)17/h1-6,18H.
What are the key properties of 1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one?
1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one has a molecular weight of 283.17 g/mol, XLogP of 3.76, 3 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-[3-(trifluoromethyl)anilino]but-3-en-2-one is sourced from PubChem (CID 2842949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).