(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C16H11ClF3NO3 — CID 98068470

IUPAC(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C16H11ClF3NO3/c1-15-5-4-10(24-15)11-12(15)14(23)21(13(11)22)9-6-7(16(18,19)20)2-3-8(9)17/h2-6,10-12H,1H3/t10-,11+,12+,15-/m0/s1
InChIKeyCLCOFUGODOHTRU-YFCNSXCBSA-N
MW357.72 g/mol
LogP3.19
Rot. Bonds1

About (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 98068470) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID98068470
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Name(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C16H11ClF3NO3/c1-15-5-4-10(24-15)11-12(15)14(23)21(13(11)22)9-6-7(16(18,19)20)2-3-8(9)17/h2-6,10-12H,1H3/t10-,11+,12+,15-/m0/s1
InChIKeyCLCOFUGODOHTRU-YFCNSXCBSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 98068470) is (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CLCOFUGODOHTRU-YFCNSXCBSA-N. The full InChI is InChI=1S/C16H11ClF3NO3/c1-15-5-4-10(24-15)11-12(15)14(23)21(13(11)22)9-6-7(16(18,19)20)2-3-8(9)17/h2-6,10-12H,1H3/t10-,11+,12+,15-/m0/s1.
What are the key properties of (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 357.72 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98068470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).