6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole

C7H11ClF2N2 — CID 170906321

IUPAC6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
SMILESFC1C(Cl)CC2NCNC2C1F
InChIInChI=1S/C7H11ClF2N2/c8-3-1-4-7(12-2-11-4)6(10)5(3)9/h3-7,11-12H,1-2H2
InChIKeyNOIOFZIPULHVGW-UHFFFAOYSA-N
MW196.63 g/mol
LogP0.56
Rot. Bonds

About 6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole

6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole (PubChem CID 170906321) has the molecular formula C7H11ClF2N2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
PubChem CID170906321
Molecular FormulaC7H11ClF2N2
Molecular Weight196.63 g/mol
Exact Mass196.06
IUPAC Name6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
SMILESFC1C(Cl)CC2NCNC2C1F
InChIInChI=1S/C7H11ClF2N2/c8-3-1-4-7(12-2-11-4)6(10)5(3)9/h3-7,11-12H,1-2H2
InChIKeyNOIOFZIPULHVGW-UHFFFAOYSA-N
XLogP0.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole 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 6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The IUPAC name of 6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole (CID 170906321) is 6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole.
What is the SMILES notation for 6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The canonical SMILES for 6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole is FC1C(Cl)CC2NCNC2C1F.
What is the InChIKey of 6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The InChIKey is NOIOFZIPULHVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF2N2/c8-3-1-4-7(12-2-11-4)6(10)5(3)9/h3-7,11-12H,1-2H2.
What are the key properties of 6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole has a molecular weight of 196.63 g/mol, XLogP of 0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole is sourced from PubChem (CID 170906321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).