2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile

C16H11ClFN3 — CID 104715399

IUPAC2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile
SMILESCc1ccc(F)c(-n2c(CCl)nc3ccc(C#N)cc32)c1
InChIInChI=1S/C16H11ClFN3/c1-10-2-4-12(18)14(6-10)21-15-7-11(9-19)3-5-13(15)20-16(21)8-17/h2-7H,8H2,1H3
InChIKeyNXGHLFAEOMLYNS-UHFFFAOYSA-N
MW299.74 g/mol
LogP4.08
Rot. Bonds2

About 2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile

2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile (PubChem CID 104715399) has the molecular formula C16H11ClFN3 and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile
PubChem CID104715399
Molecular FormulaC16H11ClFN3
Molecular Weight299.74 g/mol
Exact Mass299.06
IUPAC Name2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile
SMILESCc1ccc(F)c(-n2c(CCl)nc3ccc(C#N)cc32)c1
InChIInChI=1S/C16H11ClFN3/c1-10-2-4-12(18)14(6-10)21-15-7-11(9-19)3-5-13(15)20-16(21)8-17/h2-7H,8H2,1H3
InChIKeyNXGHLFAEOMLYNS-UHFFFAOYSA-N
XLogP4.08
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 54.08
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

6-bromo-2-(chloromethyl)-1-(2-fluoro-5-methylphenyl)benzimidazole
CID 65344941
3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile
CID 104780013
2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104715332
4-chloro-2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 64918563
1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole
CID 107593132
5,6-dichloro-2-(chloromethyl)-1-(2-chloro-5-methylphenyl)benzimidazole
CID 107637779
3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 43660574
1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 102854313
6-bromo-2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)imidazo[4,5-b]pyridine
CID 79301964
6-bromo-1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738743
2-amino-3-(5-bromo-2-fluorophenyl)benzimidazole-5-carbonitrile
CID 104714844
3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
CID 107791843

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile (CID 104715399) is 2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile is Cc1ccc(F)c(-n2c(CCl)nc3ccc(C#N)cc32)c1.
What is the InChIKey of 2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile?
The InChIKey is NXGHLFAEOMLYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3/c1-10-2-4-12(18)14(6-10)21-15-7-11(9-19)3-5-13(15)20-16(21)8-17/h2-7H,8H2,1H3.
What are the key properties of 2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile has a molecular weight of 299.74 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).