1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one

C16H12F3NO3 — CID 135481196

IUPAC1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one
SMILESCc1cccc(/N=C/C(C(=O)C(F)(F)F)=C(O)c2ccco2)c1
InChIInChI=1S/C16H12F3NO3/c1-10-4-2-5-11(8-10)20-9-12(15(22)16(17,18)19)14(21)13-6-3-7-23-13/h2-9,21H,1H3/b14-12?,20-9+
InChIKeyIYPHJGKUZQHULZ-UAUYVBJBSA-N
MW323.27 g/mol
LogP4.39
Rot. Bonds4

About 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one

1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one (PubChem CID 135481196) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one
PubChem CID135481196
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one
SMILESCc1cccc(/N=C/C(C(=O)C(F)(F)F)=C(O)c2ccco2)c1
InChIInChI=1S/C16H12F3NO3/c1-10-4-2-5-11(8-10)20-9-12(15(22)16(17,18)19)14(21)13-6-3-7-23-13/h2-9,21H,1H3/b14-12?,20-9+
InChIKeyIYPHJGKUZQHULZ-UAUYVBJBSA-N
XLogP4.39
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.39
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

3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
CID 135496697
(E)-1-(furan-2-yl)-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-en-1-one
CID 135780099
(Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135459512
(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one
CID 135450480
methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate
CID 135449885
(2Z,3Z)-1-(furan-2-yl)-3-hydrazinylidene-2-[(3-methylphenyl)hydrazinylidene]propan-1-one
CID 6525778
(E)-3-[(4-bromophenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135759931
3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
CID 170751473
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
N'-(3-methylphenyl)methanimidamide
CID 55300494
N-[1-(furan-2-yl)ethylideneamino]-3-methylbenzamide
CID 910469
furan-2-carboxylic acid;methanol
CID 70611195

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one (CID 135481196) is 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one is Cc1cccc(/N=C/C(C(=O)C(F)(F)F)=C(O)c2ccco2)c1.
What is the InChIKey of 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one?
The InChIKey is IYPHJGKUZQHULZ-UAUYVBJBSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-10-4-2-5-11(8-10)20-9-12(15(22)16(17,18)19)14(21)13-6-3-7-23-13/h2-9,21H,1H3/b14-12?,20-9+.
What are the key properties of 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one?
1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one has a molecular weight of 323.27 g/mol, XLogP of 4.39, 4 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-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one is sourced from PubChem (CID 135481196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).