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

C14H16ClFN2O — CID 113491217

IUPAC2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole
SMILESCC1(n2c(CCl)nc3ccc(F)cc32)CCOCC1
InChIInChI=1S/C14H16ClFN2O/c1-14(4-6-19-7-5-14)18-12-8-10(16)2-3-11(12)17-13(18)9-15/h2-3,8H,4-7,9H2,1H3
InChIKeyQXRJAPBYOFZWEP-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.44
Rot. Bonds2

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

2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole (PubChem CID 113491217) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole
PubChem CID113491217
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole
SMILESCC1(n2c(CCl)nc3ccc(F)cc32)CCOCC1
InChIInChI=1S/C14H16ClFN2O/c1-14(4-6-19-7-5-14)18-12-8-10(16)2-3-11(12)17-13(18)9-15/h2-3,8H,4-7,9H2,1H3
InChIKeyQXRJAPBYOFZWEP-UHFFFAOYSA-N
XLogP3.44
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377904
6-bromo-2-(chloromethyl)-1-(1-methylcyclopentyl)benzimidazole
CID 65346626
2-(chloromethyl)-5-fluoro-6-methyl-1-(1-methylcyclopentyl)benzimidazole
CID 103593802
2-(2-chloroethyl)-5-fluoro-1-(1-methylcyclobutyl)benzimidazole
CID 113485698
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole
CID 80712629
2-(chloromethyl)-6-fluoro-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 62523736
2-(1-chloroethyl)-5-fluoro-1-(3-methyloxolan-3-yl)benzimidazole
CID 113482198
4-(6-fluoro-1-methylbenzimidazol-2-yl)oxan-4-amine
CID 115292281
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
2-(chloromethyl)-6-fluoro-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 55067885
2-(chloromethyl)-1-cyclobutyl-6-fluorobenzimidazole
CID 62414806

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole (CID 113491217) is 2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole is CC1(n2c(CCl)nc3ccc(F)cc32)CCOCC1.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole?
The InChIKey is QXRJAPBYOFZWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c1-14(4-6-19-7-5-14)18-12-8-10(16)2-3-11(12)17-13(18)9-15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole?
2-(chloromethyl)-6-fluoro-1-(4-methyloxan-4-yl)benzimidazole has a molecular weight of 282.75 g/mol, XLogP of 3.44, 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-(4-methyloxan-4-yl)benzimidazole is sourced from PubChem (CID 113491217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).