4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile

C18H13F3N2O3 — CID 90813646

IUPAC4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC12C=CC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H13F3N2O3/c1-16-5-6-17(2,26-16)13-12(16)14(24)23(15(13)25)10-4-3-9(8-22)11(7-10)18(19,20)21/h3-7,24-25H,1-2H3
InChIKeyXKZDRQHEMDWQMZ-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.81
Rot. Bonds1

About 4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile

4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 90813646) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID90813646
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC12C=CC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H13F3N2O3/c1-16-5-6-17(2,26-16)13-12(16)14(24)23(15(13)25)10-4-3-9(8-22)11(7-10)18(19,20)21/h3-7,24-25H,1-2H3
InChIKeyXKZDRQHEMDWQMZ-UHFFFAOYSA-N
XLogP3.81
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile 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 4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile (CID 90813646) is 4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile is CC12C=CC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is XKZDRQHEMDWQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-16-5-6-17(2,26-16)13-12(16)14(24)23(15(13)25)10-4-3-9(8-22)11(7-10)18(19,20)21/h3-7,24-25H,1-2H3.
What are the key properties of 4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 362.31 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxy-4,7-dimethyl-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90813646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).