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

C16H9F6NO3 — CID 135425055

IUPAC(E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
SMILESO=C(C(/C=N/c1cccc(C(F)(F)F)c1)=C(/O)c1ccco1)C(F)(F)F
InChIInChI=1S/C16H9F6NO3/c17-15(18,19)9-3-1-4-10(7-9)23-8-11(14(25)16(20,21)22)13(24)12-5-2-6-26-12/h1-8,24H/b13-11+,23-8+
InChIKeyJGSVAIZZMQORCS-HFBVVLFKSA-N
MW377.24 g/mol
LogP5.10
Rot. Bonds4

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

(E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one (PubChem CID 135425055) has the molecular formula C16H9F6NO3 and a molecular weight of 377.24 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
PubChem CID135425055
Molecular FormulaC16H9F6NO3
Molecular Weight377.24 g/mol
Exact Mass377.05
IUPAC Name(E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
SMILESO=C(C(/C=N/c1cccc(C(F)(F)F)c1)=C(/O)c1ccco1)C(F)(F)F
InChIInChI=1S/C16H9F6NO3/c17-15(18,19)9-3-1-4-10(7-9)23-8-11(14(25)16(20,21)22)13(24)12-5-2-6-26-12/h1-8,24H/b13-11+,23-8+
InChIKeyJGSVAIZZMQORCS-HFBVVLFKSA-N
XLogP5.10
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.24
LogP ≤ 55.10
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

N-Furfurylidene-M-toluidine
CID 5046711
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-2-{[(4-fluorophenyl)amino]methylene}-1-(2-furyl)butane-1,3-dio ne
CID 135517187
2-{[(3-Chloro-4-methylphenyl)amino]methylene}-4,4,4-trifluoro-1-(2-furyl)butan e-1,3-dione
CID 135425042
N-(2-furylmethylidene)-4-trifluoromethylaniline
CID 2359105
methyl o-[(Z)-4,4,4-trifluoro-2-(2-furoyl)-3-oxo-1-butenylamino]benzoate
CID 135541239
3-(Trifluoromethyl)-N-(5-methylfurfurylidene)aniline
CID 4134232
2-{[(2-Chlorophenyl)amino]methylene}-4,4,4-trifluoro-1-(2-furyl)butane-1,3-dio ne
CID 135595038
N-(2-furylmethylidene)-3-trifluoromethylaniline
CID 964461
N-(2-furylmethylidene)-2-trifluoromethylaniline
CID 12032358
N-[3-(2-furyl)-2-propenylidene]-4-trifluoromethylaniline
CID 12124335

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one (CID 135425055) is (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one is O=C(C(/C=N/c1cccc(C(F)(F)F)c1)=C(/O)c1ccco1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The InChIKey is JGSVAIZZMQORCS-HFBVVLFKSA-N. The full InChI is InChI=1S/C16H9F6NO3/c17-15(18,19)9-3-1-4-10(7-9)23-8-11(14(25)16(20,21)22)13(24)12-5-2-6-26-12/h1-8,24H/b13-11+,23-8+.
What are the key properties of (E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
(E)-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one has a molecular weight of 377.24 g/mol, XLogP of 5.10, 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-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one is sourced from PubChem (CID 135425055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).