1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one

C22H18F6N2O2 — CID 123893642

IUPAC1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one
SMILESO=C(C/C(=N\CC/N=C(\CC(=O)C(F)(F)F)c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H18F6N2O2/c23-21(24,25)19(31)13-17(15-7-3-1-4-8-15)29-11-12-30-18(14-20(32)22(26,27)28)16-9-5-2-6-10-16/h1-10H,11-14H2/b29-17+,30-18+
InChIKeyYHKJQYSFNPLYCA-YAGSLNJISA-N
MW456.39 g/mol
LogP5.01
Rot. Bonds9

About 1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one

1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one (PubChem CID 123893642) has the molecular formula C22H18F6N2O2 and a molecular weight of 456.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one
PubChem CID123893642
Molecular FormulaC22H18F6N2O2
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC Name1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one
SMILESO=C(C/C(=N\CC/N=C(\CC(=O)C(F)(F)F)c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H18F6N2O2/c23-21(24,25)19(31)13-17(15-7-3-1-4-8-15)29-11-12-30-18(14-20(32)22(26,27)28)16-9-5-2-6-10-16/h1-10H,11-14H2/b29-17+,30-18+
InChIKeyYHKJQYSFNPLYCA-YAGSLNJISA-N
XLogP5.01
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-4-methylimino-4-phenylbutan-2-one
CID 7392503
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
Lithium benzoate, 99%
CID 57451198
N'-(4,4,4-trifluorobutanoyl)benzohydrazide
CID 171757992
4-[(3-carboxy-1-phenylpropylidene)hydrazinylidene]-4-phenylbutanoic acid
CID 2834574
4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
CID 163330137
2,2,2-trifluoro-1-phenyl-N-(2-phenylethyl)ethanimine
CID 10912810
N-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzamide
CID 129248931
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
(NZ)-N-[(3E)-3-hydroxyimino-1,3-diphenylpropylidene]hydroxylamine
CID 6297502
N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
CID 4647274

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one (CID 123893642) is 1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one is O=C(C/C(=N\CC/N=C(\CC(=O)C(F)(F)F)c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one?
The InChIKey is YHKJQYSFNPLYCA-YAGSLNJISA-N. The full InChI is InChI=1S/C22H18F6N2O2/c23-21(24,25)19(31)13-17(15-7-3-1-4-8-15)29-11-12-30-18(14-20(32)22(26,27)28)16-9-5-2-6-10-16/h1-10H,11-14H2/b29-17+,30-18+.
What are the key properties of 1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one?
1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one has a molecular weight of 456.39 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-phenyl-4-[2-[(4,4,4-trifluoro-3-oxo-1-phenylbutylidene)amino]ethylimino]butan-2-one is sourced from PubChem (CID 123893642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).