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

C16H12F3NO3 — CID 135425044

IUPAC(E)-1,1,1-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-KILYCXJUSA-N
MW323.27 g/mol
LogP4.39
Rot. Bonds4

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

(E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one (PubChem CID 135425044) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one
PubChem CID135425044
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name(E)-1,1,1-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-KILYCXJUSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one (CID 135425044) is (E)-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 (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one?
The canonical SMILES for (E)-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 (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one?
The InChIKey is IYPHJGKUZQHULZ-KILYCXJUSA-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 (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one?
(E)-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 (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one is sourced from PubChem (CID 135425044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).