(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H14F3NO3 — CID 27233869

IUPAC(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C17H14F3NO3/c1-15-6-7-16(2,24-15)12-11(15)13(22)21(14(12)23)10-5-3-4-9(8-10)17(18,19)20/h3-8,11-12H,1-2H3/t11-,12-,15-,16+/m1/s1
InChIKeyCLQPEZWMMZFTBG-BHTHQVBYSA-N
MW337.30 g/mol
LogP2.93
Rot. Bonds1

About (3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 27233869) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is (3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID27233869
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C17H14F3NO3/c1-15-6-7-16(2,24-15)12-11(15)13(22)21(14(12)23)10-5-3-4-9(8-10)17(18,19)20/h3-8,11-12H,1-2H3/t11-,12-,15-,16+/m1/s1
InChIKeyCLQPEZWMMZFTBG-BHTHQVBYSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-6,7a-dihydro-3aH-4,7-epoxyisoindole-1,3,5-trione
CID 22292598
3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 11836675
2-(3-methoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 2887808
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 6979281
(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
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98068596
(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
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 27233869) is (3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@]12C=C[C@](C)(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CLQPEZWMMZFTBG-BHTHQVBYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-15-6-7-16(2,24-15)12-11(15)13(22)21(14(12)23)10-5-3-4-9(8-10)17(18,19)20/h3-8,11-12H,1-2H3/t11-,12-,15-,16+/m1/s1.
What are the key properties of (3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 337.30 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 27233869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).