2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole

C15H18ClF2N3 — CID 115509365

IUPAC2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
SMILESCN1CCCCC1Cn1c(CCl)nc2c(F)cc(F)cc21
InChIInChI=1S/C15H18ClF2N3/c1-20-5-3-2-4-11(20)9-21-13-7-10(17)6-12(18)15(13)19-14(21)8-16/h6-7,11H,2-5,8-9H2,1H3
InChIKeyDLQMHCWKVKCVGQ-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.54
Rot. Bonds3

About 2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole

2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole (PubChem CID 115509365) has the molecular formula C15H18ClF2N3 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
PubChem CID115509365
Molecular FormulaC15H18ClF2N3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
SMILESCN1CCCCC1Cn1c(CCl)nc2c(F)cc(F)cc21
InChIInChI=1S/C15H18ClF2N3/c1-20-5-3-2-4-11(20)9-21-13-7-10(17)6-12(18)15(13)19-14(21)8-16/h6-7,11H,2-5,8-9H2,1H3
InChIKeyDLQMHCWKVKCVGQ-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
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

2-(chloromethyl)-1-(cyclohexylmethyl)-4,6-difluorobenzimidazole
CID 115509193
5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 66111021
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020601
2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 115509514
5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020491
2-(chloromethyl)-4,6-difluoro-1-(2-methylpropyl)benzimidazole
CID 115509041
2-(2-chloroethyl)-1-(cyclobutylmethyl)-4,6-difluorobenzimidazole
CID 113325667
2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
CID 115508994
2-(chloromethyl)-1-cyclopropyl-4,6-difluorobenzimidazole
CID 115509040
2-(chloromethyl)-6-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020613
2-(chloromethyl)-5-methyl-3-[(1-methylpiperidin-2-yl)methyl]imidazo[4,5-b]pyridine
CID 81136168
2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020520

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole (CID 115509365) is 2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole is CN1CCCCC1Cn1c(CCl)nc2c(F)cc(F)cc21.
What is the InChIKey of 2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
The InChIKey is DLQMHCWKVKCVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3/c1-20-5-3-2-4-11(20)9-21-13-7-10(17)6-12(18)15(13)19-14(21)8-16/h6-7,11H,2-5,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole has a molecular weight of 313.78 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole is sourced from PubChem (CID 115509365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).