2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione

C18H13F3N2O4 — CID 59799953

IUPAC2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
SMILES[C-]#[N+]c1ccc(N2C(=O)C3C(C2=O)C2(C)OC3(C)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O4/c1-16-7-11(24)17(2,27-16)13-12(16)14(25)23(15(13)26)8-4-5-10(22-3)9(6-8)18(19,20)21/h4-6,12-13H,7H2,1-2H3
InChIKeyMTJDBDFXZHFBRF-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.88
Rot. Bonds1

About 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione

2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione (PubChem CID 59799953) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione.

Molecular Properties

Compound Name2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
PubChem CID59799953
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
SMILES[C-]#[N+]c1ccc(N2C(=O)C3C(C2=O)C2(C)OC3(C)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O4/c1-16-7-11(24)17(2,27-16)13-12(16)14(25)23(15(13)26)8-4-5-10(22-3)9(6-8)18(19,20)21/h4-6,12-13H,7H2,1-2H3
InChIKeyMTJDBDFXZHFBRF-UHFFFAOYSA-N
XLogP2.88
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aR,4S,7S,7aR)-4,7-dimethyl-1,3,6-trioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69229174
4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 22292598
(3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 173091699
(3aS,5S,6R,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;(3aS,5R,6S,7aR)-5,6-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 159747092
4-[(3aS,5R,7aR)-5-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile;(3aS,5R,7aR)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 157118852
(3aS,5S,7aR)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4-methyl-1,3-dioxo-5,6,7,7a-tetrahydro-3aH-4,7-epoxyisoindole-5-carboxylic acid
CID 58757308
(3aS,5S,7aR)-5-amino-2-(4-isocyano-3-methylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 58757305
(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 170262457
1,3,6-trihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6H-4,7-epoxyisoindol-5-one
CID 90988204
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
(3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 6979281
4-[(3aS,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58724212

Frequently Asked Questions

What is the IUPAC name of 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
The IUPAC name of 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione (CID 59799953) is 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione.
What is the SMILES notation for 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
The canonical SMILES for 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione is [C-]#[N+]c1ccc(N2C(=O)C3C(C2=O)C2(C)OC3(C)CC2=O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
The InChIKey is MTJDBDFXZHFBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-16-7-11(24)17(2,27-16)13-12(16)14(25)23(15(13)26)8-4-5-10(22-3)9(6-8)18(19,20)21/h4-6,12-13H,7H2,1-2H3.
What are the key properties of 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione has a molecular weight of 378.31 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione is sourced from PubChem (CID 59799953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).