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

C16H9F6NO3 — CID 135538780

IUPAC1,1,1-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-PIDJQUGRSA-N
MW377.24 g/mol
LogP5.10
Rot. Bonds4

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

1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one (PubChem CID 135538780) has the molecular formula C16H9F6NO3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
PubChem CID135538780
Molecular FormulaC16H9F6NO3
Molecular Weight377.24 g/mol
Exact Mass377.05
IUPAC Name1,1,1-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-PIDJQUGRSA-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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one (CID 135538780) is 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 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The canonical SMILES for 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 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The InChIKey is JGSVAIZZMQORCS-PIDJQUGRSA-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 1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
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 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 135538780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).