2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole

C15H18ClFN2O — CID 63713674

IUPAC2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
SMILESFc1cccc2c1nc(CCCl)n2CC1CCOCC1
InChIInChI=1S/C15H18ClFN2O/c16-7-4-14-18-15-12(17)2-1-3-13(15)19(14)10-11-5-8-20-9-6-11/h1-3,11H,4-10H2
InChIKeyOJRTZONTEWLMBN-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.38
Rot. Bonds4

About 2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole

2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole (PubChem CID 63713674) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
PubChem CID63713674
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
SMILESFc1cccc2c1nc(CCCl)n2CC1CCOCC1
InChIInChI=1S/C15H18ClFN2O/c16-7-4-14-18-15-12(17)2-1-3-13(15)19(14)10-11-5-8-20-9-6-11/h1-3,11H,4-10H2
InChIKeyOJRTZONTEWLMBN-UHFFFAOYSA-N
XLogP3.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)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 2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole (CID 63713674) is 2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole is Fc1cccc2c1nc(CCCl)n2CC1CCOCC1.
What is the InChIKey of 2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is OJRTZONTEWLMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c16-7-4-14-18-15-12(17)2-1-3-13(15)19(14)10-11-5-8-20-9-6-11/h1-3,11H,4-10H2.
What are the key properties of 2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole?
2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 296.77 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 63713674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).