3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one

C20H16F3NO2 — CID 135408219

IUPAC3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one
SMILESO=C1CCC(c2ccccc2)C(O)=C1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO2/c21-20(22,23)14-7-4-8-15(11-14)24-12-17-18(25)10-9-16(19(17)26)13-5-2-1-3-6-13/h1-8,11-12,16,26H,9-10H2/b24-12+
InChIKeyVOQOWCXRVJFLGB-WYMPLXKRSA-N
MW359.35 g/mol
LogP5.37
Rot. Bonds3

About 3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one

3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one (PubChem CID 135408219) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one
PubChem CID135408219
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one
SMILESO=C1CCC(c2ccccc2)C(O)=C1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO2/c21-20(22,23)14-7-4-8-15(11-14)24-12-17-18(25)10-9-16(19(17)26)13-5-2-1-3-6-13/h1-8,11-12,16,26H,9-10H2/b24-12+
InChIKeyVOQOWCXRVJFLGB-WYMPLXKRSA-N
XLogP5.37
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.37
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-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one (CID 135408219) is 3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one is O=C1CCC(c2ccccc2)C(O)=C1/C=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one?
The InChIKey is VOQOWCXRVJFLGB-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H16F3NO2/c21-20(22,23)14-7-4-8-15(11-14)24-12-17-18(25)10-9-16(19(17)26)13-5-2-1-3-6-13/h1-8,11-12,16,26H,9-10H2/b24-12+.
What are the key properties of 3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one?
3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one has a molecular weight of 359.35 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-phenyl-2-[[3-(trifluoromethyl)phenyl]iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135408219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).