5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole

C15H18Cl2FN3 — CID 66111021

IUPAC5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
SMILESCN1CCCCC1Cn1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C15H18Cl2FN3/c1-20-5-3-2-4-10(20)9-21-14-7-12(18)11(17)6-13(14)19-15(21)8-16/h6-7,10H,2-5,8-9H2,1H3
InChIKeyXRZPJQAGJHPQSN-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.05
Rot. Bonds3

About 5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole

5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole (PubChem CID 66111021) has the molecular formula C15H18Cl2FN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
PubChem CID66111021
Molecular FormulaC15H18Cl2FN3
Molecular Weight330.23 g/mol
Exact Mass329.09
IUPAC Name5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
SMILESCN1CCCCC1Cn1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C15H18Cl2FN3/c1-20-5-3-2-4-10(20)9-21-14-7-12(18)11(17)6-13(14)19-15(21)8-16/h6-7,10H,2-5,8-9H2,1H3
InChIKeyXRZPJQAGJHPQSN-UHFFFAOYSA-N
XLogP4.05
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.05
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)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020601
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020574
2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 115509365
5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020491
2-(chloromethyl)-6-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020613
2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020520
2-(chloromethyl)-5-methyl-3-[(1-methylpiperidin-2-yl)methyl]imidazo[4,5-b]pyridine
CID 81136168
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106019583
2-(chloromethyl)-3-[(1-methylpiperidin-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79294737
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
CID 66086549
5-chloro-2-(2-chloroethyl)-1-(cyclopropylmethyl)-6-fluorobenzimidazole
CID 66077348

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole (CID 66111021) is 5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole is CN1CCCCC1Cn1c(CCl)nc2cc(Cl)c(F)cc21.
What is the InChIKey of 5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
The InChIKey is XRZPJQAGJHPQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2FN3/c1-20-5-3-2-4-10(20)9-21-14-7-12(18)11(17)6-13(14)19-15(21)8-16/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole?
5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole has a molecular weight of 330.23 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole is sourced from PubChem (CID 66111021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).