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

C17H13ClF3NO3 — CID 6979281

IUPAC(3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C17H13ClF3NO3/c1-15-5-6-16(2,25-15)12-11(15)13(23)22(14(12)24)8-3-4-10(18)9(7-8)17(19,20)21/h3-7,11-12H,1-2H3/t11-,12-,15-,16+/m1/s1
InChIKeyTZAFNFPJXKADMZ-BHTHQVBYSA-N
MW371.74 g/mol
LogP3.58
Rot. Bonds1

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

(3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 6979281) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is (3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID6979281
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name(3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C17H13ClF3NO3/c1-15-5-6-16(2,25-15)12-11(15)13(23)22(14(12)24)8-3-4-10(18)9(7-8)17(19,20)21/h3-7,11-12H,1-2H3/t11-,12-,15-,16+/m1/s1
InChIKeyTZAFNFPJXKADMZ-BHTHQVBYSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 53.58
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

(3aR,7aR)-2-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1005425
(3aR,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1005426
(15S,19R)-1,8-dibromo-17-[4-chloro-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 98104208
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197959
2-[4-chloro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3508914
(15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 1036887
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 3729076
(1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 94250032
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 6979281) is (3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@]12C=C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is TZAFNFPJXKADMZ-BHTHQVBYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c1-15-5-6-16(2,25-15)12-11(15)13(23)22(14(12)24)8-3-4-10(18)9(7-8)17(19,20)21/h3-7,11-12H,1-2H3/t11-,12-,15-,16+/m1/s1.
What are the key properties of (3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 371.74 g/mol, XLogP of 3.58, 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)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 6979281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).