3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H17F2NO2 — CID 23289983

IUPAC3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CCCCCCC(F)F
InChIInChI=1S/C12H17F2NO2/c13-10(14)5-3-1-2-4-6-15-11(16)8-7-9(8)12(15)17/h8-10H,1-7H2
InChIKeyAKHSKAGNMZAZTO-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.21
Rot. Bonds7

About 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 23289983) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID23289983
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CCCCCCC(F)F
InChIInChI=1S/C12H17F2NO2/c13-10(14)5-3-1-2-4-6-15-11(16)8-7-9(8)12(15)17/h8-10H,1-7H2
InChIKeyAKHSKAGNMZAZTO-UHFFFAOYSA-N
XLogP2.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(7,7-difluoroheptyl)-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-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 23289983) is 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1CCCCCCC(F)F.
What is the InChIKey of 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is AKHSKAGNMZAZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c13-10(14)5-3-1-2-4-6-15-11(16)8-7-9(8)12(15)17/h8-10H,1-7H2.
What are the key properties of 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 245.27 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 23289983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).