2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole

C16H14ClFN2O — CID 115552991

IUPAC2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole
SMILESCOc1ccc(-n2c(CCl)nc3cccc(C)c32)cc1F
InChIInChI=1S/C16H14ClFN2O/c1-10-4-3-5-13-16(10)20(15(9-17)19-13)11-6-7-14(21-2)12(18)8-11/h3-8H,9H2,1-2H3
InChIKeyBNOMNFZJJHBLSF-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.22
Rot. Bonds3

About 2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole

2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole (PubChem CID 115552991) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole
PubChem CID115552991
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole
SMILESCOc1ccc(-n2c(CCl)nc3cccc(C)c32)cc1F
InChIInChI=1S/C16H14ClFN2O/c1-10-4-3-5-13-16(10)20(15(9-17)19-13)11-6-7-14(21-2)12(18)8-11/h3-8H,9H2,1-2H3
InChIKeyBNOMNFZJJHBLSF-UHFFFAOYSA-N
XLogP4.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.22
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

1-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-7-methylbenzimidazole
CID 104780082
7-chloro-2-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)benzimidazole
CID 114840272
2-(chloromethyl)-6-fluoro-1-(3-fluoro-4-methoxyphenyl)benzimidazole
CID 62377722
4-chloro-2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)benzimidazole
CID 104837657
2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole
CID 115552801
1-(3-bromo-4-fluorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 104780083
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 29075973
6-chloro-2-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)benzimidazole
CID 114840293
2-(chloromethyl)-3-(3-fluoro-4-methylphenyl)imidazo[4,5-b]pyridine
CID 79290101
2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole
CID 63597393
1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553491
2-(chloromethyl)-1-(3,4-dimethylphenyl)benzimidazole
CID 29075929

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole (CID 115552991) is 2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole is COc1ccc(-n2c(CCl)nc3cccc(C)c32)cc1F.
What is the InChIKey of 2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole?
The InChIKey is BNOMNFZJJHBLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-10-4-3-5-13-16(10)20(15(9-17)19-13)11-6-7-14(21-2)12(18)8-11/h3-8H,9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole?
2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole has a molecular weight of 304.75 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3-fluoro-4-methoxyphenyl)-7-methylbenzimidazole is sourced from PubChem (CID 115552991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).