(3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H13F2NO2 — CID 6922506

IUPAC(3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@@H]2C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]2C1
InChIInChI=1S/C15H13F2NO2/c1-8-2-4-10-11(6-8)15(20)18(14(10)19)13-5-3-9(16)7-12(13)17/h2-3,5,7,10-11H,4,6H2,1H3/t10-,11+/m0/s1
InChIKeyOVROUVHCPILLMJ-WDEREUQCSA-N
MW277.27 g/mol
LogP2.81
Rot. Bonds1

About (3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6922506) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is (3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6922506
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name(3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@@H]2C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]2C1
InChIInChI=1S/C15H13F2NO2/c1-8-2-4-10-11(6-8)15(20)18(14(10)19)13-5-3-9(16)7-12(13)17/h2-3,5,7,10-11H,4,6H2,1H3/t10-,11+/m0/s1
InChIKeyOVROUVHCPILLMJ-WDEREUQCSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6922506) is (3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@@H]2C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OVROUVHCPILLMJ-WDEREUQCSA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-8-2-4-10-11(6-8)15(20)18(14(10)19)13-5-3-9(16)7-12(13)17/h2-3,5,7,10-11H,4,6H2,1H3/t10-,11+/m0/s1.
What are the key properties of (3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 277.27 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6922506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).