2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole

C15H12ClF2N3 — CID 115509074

IUPAC2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole
SMILESFc1cc(F)c2nc(CCCl)n(Cc3cccnc3)c2c1
InChIInChI=1S/C15H12ClF2N3/c16-4-3-14-20-15-12(18)6-11(17)7-13(15)21(14)9-10-2-1-5-19-8-10/h1-2,5-8H,3-4,9H2
InChIKeyLCEGQXWPALODCQ-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.54
Rot. Bonds4

About 2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole

2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole (PubChem CID 115509074) has the molecular formula C15H12ClF2N3 and a molecular weight of 307.73 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole
PubChem CID115509074
Molecular FormulaC15H12ClF2N3
Molecular Weight307.73 g/mol
Exact Mass307.07
IUPAC Name2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole
SMILESFc1cc(F)c2nc(CCCl)n(Cc3cccnc3)c2c1
InChIInChI=1S/C15H12ClF2N3/c16-4-3-14-20-15-12(18)6-11(17)7-13(15)21(14)9-10-2-1-5-19-8-10/h1-2,5-8H,3-4,9H2
InChIKeyLCEGQXWPALODCQ-UHFFFAOYSA-N
XLogP3.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.54
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-(2-chloroethyl)-5-fluoro-1-(pyridin-3-ylmethyl)benzimidazole
CID 116738645
2-(chloromethyl)-4,6-difluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115509080
5-bromo-2-(2-chloroethyl)-1-(pyridin-3-ylmethyl)benzimidazole
CID 43666644
2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 115509254
2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 115509278
2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
CID 62991268
2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
CID 115508994
2-(2-chloroethyl)-1-(cyclobutylmethyl)-4,6-difluorobenzimidazole
CID 113325667
2-(chloromethyl)-5-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 43660329
2-(chloromethyl)-4,6-difluoro-1-(thiophen-2-ylmethyl)benzimidazole
CID 113325666
2-(2-chloroethyl)-4,6-difluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 115508990
2-(2-chloroethyl)-4-fluoro-1-(thiophen-3-ylmethyl)benzimidazole
CID 55173723

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole (CID 115509074) is 2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole is Fc1cc(F)c2nc(CCCl)n(Cc3cccnc3)c2c1.
What is the InChIKey of 2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole?
The InChIKey is LCEGQXWPALODCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3/c16-4-3-14-20-15-12(18)6-11(17)7-13(15)21(14)9-10-2-1-5-19-8-10/h1-2,5-8H,3-4,9H2.
What are the key properties of 2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole?
2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole has a molecular weight of 307.73 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole is sourced from PubChem (CID 115509074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).