4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile

C18H15F3N2O3 — CID 90834101

IUPAC4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC12CCC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H15F3N2O3/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/h3-4,7,24-25H,5-6H2,1-2H3
InChIKeyHKPPGPOOCCOBDI-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.03
Rot. Bonds1

About 4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile

4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 90834101) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID90834101
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC12CCC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H15F3N2O3/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/h3-4,7,24-25H,5-6H2,1-2H3
InChIKeyHKPPGPOOCCOBDI-UHFFFAOYSA-N
XLogP4.03
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile (CID 90834101) is 4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile is CC12CCC(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-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is HKPPGPOOCCOBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/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/h3-4,7,24-25H,5-6H2,1-2H3.
What are the key properties of 4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile?
4-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 364.32 g/mol, XLogP of 4.03, 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-5,6-dihydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90834101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).