2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole

C13H16ClFN2O — CID 103593202

IUPAC2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole
SMILESCOCC(C)n1c(CCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C13H16ClFN2O/c1-8-4-12-11(5-10(8)15)16-13(6-14)17(12)9(2)7-18-3/h4-5,9H,6-7H2,1-3H3
InChIKeyBRDCCTWFRJXTBV-UHFFFAOYSA-N
MW270.73 g/mol
LogP3.43
Rot. Bonds4

About 2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole

2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole (PubChem CID 103593202) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole
PubChem CID103593202
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole
SMILESCOCC(C)n1c(CCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C13H16ClFN2O/c1-8-4-12-11(5-10(8)15)16-13(6-14)17(12)9(2)7-18-3/h4-5,9H,6-7H2,1-3H3
InChIKeyBRDCCTWFRJXTBV-UHFFFAOYSA-N
XLogP3.43
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 53.43
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

methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate
CID 103593536
2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
CID 103593497
5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole
CID 43660026
1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
CID 63598249
2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole
CID 62533238
2-(chloromethyl)-3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridine
CID 81136366
6-bromo-2-(chloromethyl)-5-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 116738768
2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
CID 103593961
2-(chloromethyl)-1-(1-cyclopropylethyl)-5-fluoro-6-methoxybenzimidazole
CID 63597568
2-(chloromethyl)-5-fluoro-6-methyl-1-(1-methylcyclopentyl)benzimidazole
CID 103593802
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole
CID 103593655

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole (CID 103593202) is 2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole is COCC(C)n1c(CCl)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole?
The InChIKey is BRDCCTWFRJXTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c1-8-4-12-11(5-10(8)15)16-13(6-14)17(12)9(2)7-18-3/h4-5,9H,6-7H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole?
2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole has a molecular weight of 270.73 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole is sourced from PubChem (CID 103593202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).