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

C15H9F4NO3 — CID 135517187

IUPAC(E)-1,1,1-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-AZFSQVTLSA-N
MW327.23 g/mol
LogP4.22
Rot. Bonds4

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

(E)-1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one (PubChem CID 135517187) has the molecular formula C15H9F4NO3 and a molecular weight of 327.23 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
PubChem CID135517187
Molecular FormulaC15H9F4NO3
Molecular Weight327.23 g/mol
Exact Mass327.05
IUPAC Name(E)-1,1,1-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-AZFSQVTLSA-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'}

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Related Compounds

2-{[(4-Bromophenyl)amino]methylene}-4,4,4-trifluoro-1-(2-furyl)butane-1,3-dion e
CID 135425041
4,4,4-Trifluoro-1-(2-furyl)-2-{[(3-methylphenyl)amino]methylene}-1,3-butanedione
CID 135425044
4,4,4-Trifluoro-1-(2-furyl)-2-({[3-(trifluoromethyl)phenyl]amino}methylene)-1,3-butanedione
CID 135425055
2-{[(3-Chloro-4-methylphenyl)amino]methylene}-4,4,4-trifluoro-1-(2-furyl)butan e-1,3-dione
CID 135425042
1-(furan-2-yl)-N-(2,3,4-trifluorophenyl)methanimine
CID 2356382
methyl o-[(Z)-4,4,4-trifluoro-2-(2-furoyl)-3-oxo-1-butenylamino]benzoate
CID 135541239
2-{[(2-Chlorophenyl)amino]methylene}-4,4,4-trifluoro-1-(2-furyl)butane-1,3-dio ne
CID 135595038
Benzenamine, 4-fluoro-N-(2-furanylmethylene)-
CID 961517
4-(((5-(Hydroxymethyl)furan-2-yl)methylene)amino)phenol
CID 131842653
3-[(4-Bromophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
CID 135403288
3-[(3-Chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
CID 135436038
1,1,1-Trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
CID 135468774

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one (CID 135517187) is (E)-1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-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 (E)-1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
The InChIKey is QQMYTEHGYITVNI-AZFSQVTLSA-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 (E)-1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one?
(E)-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 (E)-1,1,1-trifluoro-3-[(4-fluorophenyl)iminomethyl]-4-(furan-2-yl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 135517187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).