3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile

C17H16F3NO2 — CID 154639804

IUPAC3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile
SMILESCOC1(c2ccccc2C(F)(F)F)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C17H16F3NO2/c1-15(2)10-16(23-3,8-11(9-21)14(15)22)12-6-4-5-7-13(12)17(18,19)20/h4-8H,10H2,1-3H3
InChIKeyLCATZXOAYSERAI-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.00
Rot. Bonds2

About 3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile

3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile (PubChem CID 154639804) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile
PubChem CID154639804
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile
SMILESCOC1(c2ccccc2C(F)(F)F)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C17H16F3NO2/c1-15(2)10-16(23-3,8-11(9-21)14(15)22)12-6-4-5-7-13(12)17(18,19)20/h4-8H,10H2,1-3H3
InChIKeyLCATZXOAYSERAI-UHFFFAOYSA-N
XLogP4.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile?
The IUPAC name of 3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile (CID 154639804) is 3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile.
What is the SMILES notation for 3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile?
The canonical SMILES for 3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile is COC1(c2ccccc2C(F)(F)F)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile?
The InChIKey is LCATZXOAYSERAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-15(2)10-16(23-3,8-11(9-21)14(15)22)12-6-4-5-7-13(12)17(18,19)20/h4-8H,10H2,1-3H3.
What are the key properties of 3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile?
3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile has a molecular weight of 323.31 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,5-dimethyl-6-oxo-3-[2-(trifluoromethyl)phenyl]cyclohexene-1-carbonitrile is sourced from PubChem (CID 154639804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).