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

C17H14F3NO4 — CID 22292598

IUPAC4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
SMILESCC12CC(=O)C(C)(O1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C17H14F3NO4/c1-15-7-10(22)16(2,25-15)12-11(15)13(23)21(14(12)24)9-5-3-4-8(6-9)17(18,19)20/h3-6,11-12H,7H2,1-2H3
InChIKeyUSGBYPHAAYELNX-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.33
Rot. Bonds1

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

4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione (PubChem CID 22292598) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione.

Molecular Properties

Compound Name4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
PubChem CID22292598
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
SMILESCC12CC(=O)C(C)(O1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C17H14F3NO4/c1-15-7-10(22)16(2,25-15)12-11(15)13(23)21(14(12)24)9-5-3-4-8(6-9)17(18,19)20/h3-6,11-12H,7H2,1-2H3
InChIKeyUSGBYPHAAYELNX-UHFFFAOYSA-N
XLogP2.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,7aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 173091699
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
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
2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 59799953
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
(15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2260124
(7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 162578949
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98211632
(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99724008
3-methyl-1-[3-(trifluoromethyl)phenyl]-4-(2,5,5-trimethyloxolan-2-yl)pyrrolidin-2-one
CID 142259073

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
The IUPAC name of 4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione (CID 22292598) is 4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione.
What is the SMILES notation for 4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
The canonical SMILES for 4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione is CC12CC(=O)C(C)(O1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C12.
What is the InChIKey of 4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
The InChIKey is USGBYPHAAYELNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-15-7-10(22)16(2,25-15)12-11(15)13(23)21(14(12)24)9-5-3-4-8(6-9)17(18,19)20/h3-6,11-12H,7H2,1-2H3.
What are the key properties of 4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione?
4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione has a molecular weight of 353.30 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione is sourced from PubChem (CID 22292598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).