2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole

C15H18ClFN2O — CID 103593592

IUPAC2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2CC1CCCOC1
InChIInChI=1S/C15H18ClFN2O/c1-10-5-14-13(6-12(10)17)18-15(7-16)19(14)8-11-3-2-4-20-9-11/h5-6,11H,2-4,7-9H2,1H3
InChIKeyYWINDSHQOKEVLW-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.65
Rot. Bonds3

About 2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole

2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole (PubChem CID 103593592) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole
PubChem CID103593592
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2CC1CCCOC1
InChIInChI=1S/C15H18ClFN2O/c1-10-5-14-13(6-12(10)17)18-15(7-16)19(14)8-11-3-2-4-20-9-11/h5-6,11H,2-4,7-9H2,1H3
InChIKeyYWINDSHQOKEVLW-UHFFFAOYSA-N
XLogP3.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole (CID 103593592) is 2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole is Cc1cc2c(cc1F)nc(CCl)n2CC1CCCOC1.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole?
The InChIKey is YWINDSHQOKEVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c1-10-5-14-13(6-12(10)17)18-15(7-16)19(14)8-11-3-2-4-20-9-11/h5-6,11H,2-4,7-9H2,1H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole?
2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole has a molecular weight of 296.77 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole is sourced from PubChem (CID 103593592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).