2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole

C13H14ClFN2O — CID 62377904

IUPAC2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
SMILESFc1ccc2nc(CCl)n(C3CCOCC3)c2c1
InChIInChI=1S/C13H14ClFN2O/c14-8-13-16-11-2-1-9(15)7-12(11)17(13)10-3-5-18-6-4-10/h1-2,7,10H,3-6,8H2
InChIKeyAHQFNFCWLIMROI-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.27
Rot. Bonds2

About 2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole

2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole (PubChem CID 62377904) has the molecular formula C13H14ClFN2O and a molecular weight of 268.72 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
PubChem CID62377904
Molecular FormulaC13H14ClFN2O
Molecular Weight268.72 g/mol
Exact Mass268.08
IUPAC Name2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
SMILESFc1ccc2nc(CCl)n(C3CCOCC3)c2c1
InChIInChI=1S/C13H14ClFN2O/c14-8-13-16-11-2-1-9(15)7-12(11)17(13)10-3-5-18-6-4-10/h1-2,7,10H,3-6,8H2
InChIKeyAHQFNFCWLIMROI-UHFFFAOYSA-N
XLogP3.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole
CID 80712629
2-(chloromethyl)-1-cyclobutyl-6-fluorobenzimidazole
CID 62414806
2-(chloromethyl)-1-cyclopentyl-6-fluorobenzimidazole
CID 62377893
5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 66111789
2-(1-chloroethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377905
2-(chloromethyl)-1-(3,5-dimethylcyclohexyl)-6-fluorobenzimidazole
CID 64732903
2-(chloromethyl)-1-(3,4-dimethylcyclohexyl)-6-fluorobenzimidazole
CID 64743874
2-(chloromethyl)-1-cyclopentyl-5-fluorobenzimidazole
CID 43660216
2-(chloromethyl)-1-cyclohexyl-5-fluorobenzimidazole
CID 43660251
2-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)acetic acid
CID 55067796
2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole
CID 62376357
1-cyclopropyl-N-[(1-cyclopropyl-6-fluorobenzimidazol-2-yl)methyl]methanamine
CID 55067892

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole (CID 62377904) is 2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole is Fc1ccc2nc(CCl)n(C3CCOCC3)c2c1.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole?
The InChIKey is AHQFNFCWLIMROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O/c14-8-13-16-11-2-1-9(15)7-12(11)17(13)10-3-5-18-6-4-10/h1-2,7,10H,3-6,8H2.
What are the key properties of 2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole?
2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole has a molecular weight of 268.72 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole is sourced from PubChem (CID 62377904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).