1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one

C19H13F6NO3 — CID 135492645

IUPAC1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
SMILESCOc1ccc(C(O)=C(/C=N/c2cccc(C(F)(F)F)c2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H13F6NO3/c1-29-14-7-5-11(6-8-14)16(27)15(17(28)19(23,24)25)10-26-13-4-2-3-12(9-13)18(20,21)22/h2-10,27H,1H3/b16-15?,26-10+
InChIKeyGLXHMVIMSJOSQF-ONCDZVLPSA-N
MW417.31 g/mol
LogP5.52
Rot. Bonds5

About 1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one

1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one (PubChem CID 135492645) has the molecular formula C19H13F6NO3 and a molecular weight of 417.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
PubChem CID135492645
Molecular FormulaC19H13F6NO3
Molecular Weight417.31 g/mol
Exact Mass417.08
IUPAC Name1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
SMILESCOc1ccc(C(O)=C(/C=N/c2cccc(C(F)(F)F)c2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H13F6NO3/c1-29-14-7-5-11(6-8-14)16(27)15(17(28)19(23,24)25)10-26-13-4-2-3-12(9-13)18(20,21)22/h2-10,27H,1H3/b16-15?,26-10+
InChIKeyGLXHMVIMSJOSQF-ONCDZVLPSA-N
XLogP5.52
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135529614
1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
CID 135496700
1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135514812
1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
CID 135538266
1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one
CID 135481196
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate
CID 135449885
1-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]propan-1-one
CID 975228
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
N-[3-(trifluoromethyl)phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine
CID 50885156
N-hydroxy-N'-[3-(trifluoromethyl)phenyl]methanimidamide
CID 20763507

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one (CID 135492645) is 1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one is COc1ccc(C(O)=C(/C=N/c2cccc(C(F)(F)F)c2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The InChIKey is GLXHMVIMSJOSQF-ONCDZVLPSA-N. The full InChI is InChI=1S/C19H13F6NO3/c1-29-14-7-5-11(6-8-14)16(27)15(17(28)19(23,24)25)10-26-13-4-2-3-12(9-13)18(20,21)22/h2-10,27H,1H3/b16-15?,26-10+.
What are the key properties of 1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one has a molecular weight of 417.31 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one is sourced from PubChem (CID 135492645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).