4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C17H13F3N2O4 — CID 10126223

IUPAC4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@@H](O)C(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C17H13F3N2O4/c1-16-5-10(23)13(26-16)11-12(16)15(25)22(14(11)24)8-3-2-7(6-21)9(4-8)17(18,19)20/h2-4,10-13,23H,5H2,1H3/t10-,11+,12+,13?,16?/m1/s1
InChIKeyOYEYHLJXOVWXMH-OVJMCYCISA-N
MW366.30 g/mol
LogP1.60
Rot. Bonds1

About 4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 10126223) has the molecular formula C17H13F3N2O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is 4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID10126223
Molecular FormulaC17H13F3N2O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Name4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12C[C@@H](O)C(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C17H13F3N2O4/c1-16-5-10(23)13(26-16)11-12(16)15(25)22(14(11)24)8-3-2-7(6-21)9(4-8)17(18,19)20/h2-4,10-13,23H,5H2,1H3/t10-,11+,12+,13?,16?/m1/s1
InChIKeyOYEYHLJXOVWXMH-OVJMCYCISA-N
XLogP1.60
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 10126223) is 4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12C[C@@H](O)C(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OYEYHLJXOVWXMH-OVJMCYCISA-N. The full InChI is InChI=1S/C17H13F3N2O4/c1-16-5-10(23)13(26-16)11-12(16)15(25)22(14(11)24)8-3-2-7(6-21)9(4-8)17(18,19)20/h2-4,10-13,23H,5H2,1H3/t10-,11+,12+,13?,16?/m1/s1.
What are the key properties of 4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 366.30 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,7aR)-5-hydroxy-7-methyl-1,3-dioxo-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10126223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).