3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one

C14H12F3NO2 — CID 135451231

IUPAC3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)9-3-1-4-10(7-9)18-8-11-12(19)5-2-6-13(11)20/h1,3-4,7-8,19H,2,5-6H2/b18-8+
InChIKeyCZOVGLXIEJLQCK-QGMBQPNBSA-N
MW283.25 g/mol
LogP3.97
Rot. Bonds2

About 3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one

3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one (PubChem CID 135451231) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one
PubChem CID135451231
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)9-3-1-4-10(7-9)18-8-11-12(19)5-2-6-13(11)20/h1,3-4,7-8,19H,2,5-6H2/b18-8+
InChIKeyCZOVGLXIEJLQCK-QGMBQPNBSA-N
XLogP3.97
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one (CID 135451231) is 3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one is O=C1CCCC(O)=C1/C=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one?
The InChIKey is CZOVGLXIEJLQCK-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H12F3NO2/c15-14(16,17)9-3-1-4-10(7-9)18-8-11-12(19)5-2-6-13(11)20/h1,3-4,7-8,19H,2,5-6H2/b18-8+.
What are the key properties of 3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one?
3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one has a molecular weight of 283.25 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135451231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).