1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one

C15H9F4NO3 — CID 135468774

IUPAC1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
SMILESO=C(C(/C=N/c1ccc(F)cc1)=C(O)c1ccco1)C(F)(F)F
InChIInChI=1S/C15H9F4NO3/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,21H/b13-11?,20-8+
InChIKeyQQMYTEHGYITVNI-PSHSSVKISA-N
MW327.23 g/mol
LogP4.22
Rot. Bonds4

About 1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one

1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one (PubChem CID 135468774) has the molecular formula C15H9F4NO3 and a molecular weight of 327.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
PubChem CID135468774
Molecular FormulaC15H9F4NO3
Molecular Weight327.23 g/mol
Exact Mass327.05
IUPAC Name1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
SMILESO=C(C(/C=N/c1ccc(F)cc1)=C(O)c1ccco1)C(F)(F)F
InChIInChI=1S/C15H9F4NO3/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,21H/b13-11?,20-8+
InChIKeyQQMYTEHGYITVNI-PSHSSVKISA-N
XLogP4.22
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.22
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'}

Analyze 1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one (CID 135468774) is 1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one is O=C(C(/C=N/c1ccc(F)cc1)=C(O)c1ccco1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The InChIKey is QQMYTEHGYITVNI-PSHSSVKISA-N. The full InChI is InChI=1S/C15H9F4NO3/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,21H/b13-11?,20-8+.
What are the key properties of 1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one has a molecular weight of 327.23 g/mol, XLogP of 4.22, 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-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 135468774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).