3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H10BrF2NO2 — CID 65499344

IUPAC3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3c(F)cc(Br)cc3F)C(=O)C21
InChIInChI=1S/C13H10BrF2NO2/c1-13(2)8-9(13)12(19)17(11(8)18)10-6(15)3-5(14)4-7(10)16/h3-4,8-9H,1-2H3
InChIKeyLGQYOFLHROPXSO-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.87
Rot. Bonds1

About 3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 65499344) has the molecular formula C13H10BrF2NO2 and a molecular weight of 330.13 g/mol. Its IUPAC name is 3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID65499344
Molecular FormulaC13H10BrF2NO2
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Name3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3c(F)cc(Br)cc3F)C(=O)C21
InChIInChI=1S/C13H10BrF2NO2/c1-13(2)8-9(13)12(19)17(11(8)18)10-6(15)3-5(14)4-7(10)16/h3-4,8-9H,1-2H3
InChIKeyLGQYOFLHROPXSO-UHFFFAOYSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-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 3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 65499344) is 3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(c3c(F)cc(Br)cc3F)C(=O)C21.
What is the InChIKey of 3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is LGQYOFLHROPXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO2/c1-13(2)8-9(13)12(19)17(11(8)18)10-6(15)3-5(14)4-7(10)16/h3-4,8-9H,1-2H3.
What are the key properties of 3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 330.13 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-difluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 65499344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).