2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole

C13H11ClF2N4 — CID 62533886

IUPAC2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESFc1ccc2nc(CCl)n(CCn3ccnc3)c2c1F
InChIInChI=1S/C13H11ClF2N4/c14-7-11-18-10-2-1-9(15)12(16)13(10)20(11)6-5-19-4-3-17-8-19/h1-4,8H,5-7H2
InChIKeyBNZYQPVDRXVJLJ-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.95
Rot. Bonds4

About 2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole

2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole (PubChem CID 62533886) has the molecular formula C13H11ClF2N4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
PubChem CID62533886
Molecular FormulaC13H11ClF2N4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESFc1ccc2nc(CCl)n(CCn3ccnc3)c2c1F
InChIInChI=1S/C13H11ClF2N4/c14-7-11-18-10-2-1-9(15)12(16)13(10)20(11)6-5-19-4-3-17-8-19/h1-4,8H,5-7H2
InChIKeyBNZYQPVDRXVJLJ-UHFFFAOYSA-N
XLogP2.95
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533887
2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62375839
2-(chloromethyl)-6,7-difluoro-1-(2-piperidin-1-ylethyl)benzimidazole
CID 62531896
4-[2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]ethyl]morpholine
CID 62533395
5-bromo-2-(chloromethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
CID 55139198
2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
CID 115569242
6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
CID 115471182
2-(chloromethyl)-6,7-difluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 62533402
2-(chloromethyl)-6,7-difluoro-1-(4-methylpentyl)benzimidazole
CID 63004461
2-(chloromethyl)-6,7-difluoro-1-(2-pyridin-2-ylethyl)benzimidazole
CID 62533244
2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)-7-methylbenzimidazole
CID 115553110
2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 62993069

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole (CID 62533886) is 2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole is Fc1ccc2nc(CCl)n(CCn3ccnc3)c2c1F.
What is the InChIKey of 2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The InChIKey is BNZYQPVDRXVJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N4/c14-7-11-18-10-2-1-9(15)12(16)13(10)20(11)6-5-19-4-3-17-8-19/h1-4,8H,5-7H2.
What are the key properties of 2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole has a molecular weight of 296.71 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole is sourced from PubChem (CID 62533886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).