2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole

C15H18ClF2N3 — CID 62533906

IUPAC2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole
SMILESCCN1CCCC(n2c(CCl)nc3ccc(F)c(F)c32)C1
InChIInChI=1S/C15H18ClF2N3/c1-2-20-7-3-4-10(9-20)21-13(8-16)19-12-6-5-11(17)14(18)15(12)21/h5-6,10H,2-4,7-9H2,1H3
InChIKeyHGZAIAXWFDHXBZ-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.71
Rot. Bonds3

About 2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole

2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole (PubChem CID 62533906) has the molecular formula C15H18ClF2N3 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole
PubChem CID62533906
Molecular FormulaC15H18ClF2N3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole
SMILESCCN1CCCC(n2c(CCl)nc3ccc(F)c(F)c32)C1
InChIInChI=1S/C15H18ClF2N3/c1-2-20-7-3-4-10(9-20)21-13(8-16)19-12-6-5-11(17)14(18)15(12)21/h5-6,10H,2-4,7-9H2,1H3
InChIKeyHGZAIAXWFDHXBZ-UHFFFAOYSA-N
XLogP3.71
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.71
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

2-(chloromethyl)-3-(1-ethylpiperidin-3-yl)-5-methylimidazo[4,5-b]pyridine
CID 81136165
2-(chloromethyl)-6,7-difluoro-1-(2-methylcyclopentyl)benzimidazole
CID 63281505
2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole
CID 115553168
6-bromo-2-(chloromethyl)-3-(1-ethylpiperidin-3-yl)imidazo[4,5-b]pyridine
CID 79302252
2-(chloromethyl)-6,7-difluoro-1-(2-piperidin-1-ylethyl)benzimidazole
CID 62531896
2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 62993069
2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)imidazo[4,5-c]pyridine
CID 79292874
5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297676
2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole
CID 114548640
2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole
CID 63545394
1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole
CID 71646521
5-bromo-2-(chloromethyl)-6-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 66086538

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole (CID 62533906) is 2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole is CCN1CCCC(n2c(CCl)nc3ccc(F)c(F)c32)C1.
What is the InChIKey of 2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole?
The InChIKey is HGZAIAXWFDHXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3/c1-2-20-7-3-4-10(9-20)21-13(8-16)19-12-6-5-11(17)14(18)15(12)21/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole?
2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole has a molecular weight of 313.78 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole is sourced from PubChem (CID 62533906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).