2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole

C13H14ClFN2 — CID 103593655

IUPAC2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2C1CCC1
InChIInChI=1S/C13H14ClFN2/c1-8-5-12-11(6-10(8)15)16-13(7-14)17(12)9-3-2-4-9/h5-6,9H,2-4,7H2,1H3
InChIKeyBTDLARPFTLBDTP-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.95
Rot. Bonds2

About 2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole

2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole (PubChem CID 103593655) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole
PubChem CID103593655
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2C1CCC1
InChIInChI=1S/C13H14ClFN2/c1-8-5-12-11(6-10(8)15)16-13(7-14)17(12)9-3-2-4-9/h5-6,9H,2-4,7H2,1H3
InChIKeyBTDLARPFTLBDTP-UHFFFAOYSA-N
XLogP3.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole 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-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole (CID 103593655) is 2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole is Cc1cc2c(cc1F)nc(CCl)n2C1CCC1.
What is the InChIKey of 2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole?
The InChIKey is BTDLARPFTLBDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-8-5-12-11(6-10(8)15)16-13(7-14)17(12)9-3-2-4-9/h5-6,9H,2-4,7H2,1H3.
What are the key properties of 2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole?
2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole has a molecular weight of 252.72 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole is sourced from PubChem (CID 103593655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).