2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H13ClF3NO3 — CID 5041298

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12C=CC(C)(O1)C1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C12
InChIInChI=1S/C17H13ClF3NO3/c1-15-5-6-16(2,25-15)12-11(15)13(23)22(14(12)24)10-7-8(17(19,20)21)3-4-9(10)18/h3-7,11-12H,1-2H3
InChIKeyBYVFOFBKVZWNOW-UHFFFAOYSA-N
MW371.74 g/mol
LogP3.58
Rot. Bonds1

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

2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 5041298) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID5041298
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12C=CC(C)(O1)C1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C12
InChIInChI=1S/C17H13ClF3NO3/c1-15-5-6-16(2,25-15)12-11(15)13(23)22(14(12)24)10-7-8(17(19,20)21)3-4-9(10)18/h3-7,11-12H,1-2H3
InChIKeyBYVFOFBKVZWNOW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 5041298) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is CC12C=CC(C)(O1)C1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C12.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BYVFOFBKVZWNOW-UHFFFAOYSA-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)10-7-8(17(19,20)21)3-4-9(10)18/h3-7,11-12H,1-2H3.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
2-[2-chloro-5-(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 2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 5041298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).