(E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one

C21H16F6N2O2 — CID 2316086

IUPAC(E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one
SMILESO=C(/C=C/Nc1ccc(Cc2ccc(N/C=C/C(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H16F6N2O2/c22-20(23,24)18(30)9-11-28-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)29-12-10-19(31)21(25,26)27/h1-12,28-29H,13H2/b11-9+,12-10+
InChIKeyPTKAMJUYYYQHLO-WGDLNXRISA-N
MW442.36 g/mol
LogP5.39
Rot. Bonds8

About (E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one

(E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one (PubChem CID 2316086) has the molecular formula C21H16F6N2O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one
PubChem CID2316086
Molecular FormulaC21H16F6N2O2
Molecular Weight442.36 g/mol
Exact Mass442.11
IUPAC Name(E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one
SMILESO=C(/C=C/Nc1ccc(Cc2ccc(N/C=C/C(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H16F6N2O2/c22-20(23,24)18(30)9-11-28-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)29-12-10-19(31)21(25,26)27/h1-12,28-29H,13H2/b11-9+,12-10+
InChIKeyPTKAMJUYYYQHLO-WGDLNXRISA-N
XLogP5.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one with MolForge

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Related Compounds

2-{[methoxy(methyl)amino]methylene}-N~1~,N~3~-bis[4-(trifluoromethyl)phenyl]malonamide
CID 1472090
2-({[3-(Trifluoromethyl)phenyl]amino}methylene)cyclohexanone
CID 1783558
(3E,5E)-6-(dimethylamino)-1,1,1-trifluoro-4-[4-(trifluoromethyl)anilino]-3,5-hexadien-2-one
CID 5823140
(1E,4E)-1-(4-aminophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 52936699
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one
CID 52936700
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one
CID 52936918
(1E,4E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 52937029
(1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one
CID 52937434
(3E,5E)-6-(dimethylamino)-4-(2,4-dimethylanilino)-1,1,1-trifluoro-3,5-hexadien-2-one
CID 5921352
4-[[3,4-Dioxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclobuten-1-yl]amino]benzonitrile
CID 10761726
N,N'-(Methylenedi-1,4-phenylene)bis(perfluorobutanamide)
CID 3477783
1,1,1-Trifluoro-4-{[3-(trifluoromethyl)phenyl]amino}-3-buten-2-one
CID 2223711

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one (CID 2316086) is (E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one is O=C(/C=C/Nc1ccc(Cc2ccc(N/C=C/C(=O)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one?
The InChIKey is PTKAMJUYYYQHLO-WGDLNXRISA-N. The full InChI is InChI=1S/C21H16F6N2O2/c22-20(23,24)18(30)9-11-28-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)29-12-10-19(31)21(25,26)27/h1-12,28-29H,13H2/b11-9+,12-10+.
What are the key properties of (E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one?
(E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one has a molecular weight of 442.36 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one is sourced from PubChem (CID 2316086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).