4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C18H13F3N2O4 — CID 58757281

IUPAC4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3C4C=CC(CCO)(O4)[C@H]3C2=O)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O4/c19-18(20,21)11-7-10(2-1-9(11)8-22)23-15(25)13-12-3-4-17(27-12,5-6-24)14(13)16(23)26/h1-4,7,12-14,24H,5-6H2/t12?,13-,14+,17?/m0/s1
InChIKeyIVGKBRQZGXIVSF-YRTQGLMCSA-N
MW378.31 g/mol
LogP1.77
Rot. Bonds3

About 4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58757281) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID58757281
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3C4C=CC(CCO)(O4)[C@H]3C2=O)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O4/c19-18(20,21)11-7-10(2-1-9(11)8-22)23-15(25)13-12-3-4-17(27-12,5-6-24)14(13)16(23)26/h1-4,7,12-14,24H,5-6H2/t12?,13-,14+,17?/m0/s1
InChIKeyIVGKBRQZGXIVSF-YRTQGLMCSA-N
XLogP1.77
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 58757281) is 4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)[C@H]3C4C=CC(CCO)(O4)[C@H]3C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IVGKBRQZGXIVSF-YRTQGLMCSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c19-18(20,21)11-7-10(2-1-9(11)8-22)23-15(25)13-12-3-4-17(27-12,5-6-24)14(13)16(23)26/h1-4,7,12-14,24H,5-6H2/t12?,13-,14+,17?/m0/s1.
What are the key properties of 4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 378.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-7-(2-hydroxyethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58757281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).