5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole

C15H18BrClFN3 — CID 66086361

IUPAC5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
SMILESCN1CCC(Cn2c(CCl)nc3cc(Br)c(F)cc32)CC1
InChIInChI=1S/C15H18BrClFN3/c1-20-4-2-10(3-5-20)9-21-14-7-12(18)11(16)6-13(14)19-15(21)8-17/h6-7,10H,2-5,8-9H2,1H3
InChIKeyDUUADPXZXPPKRA-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.02
Rot. Bonds3

About 5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole

5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole (PubChem CID 66086361) has the molecular formula C15H18BrClFN3 and a molecular weight of 374.69 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
PubChem CID66086361
Molecular FormulaC15H18BrClFN3
Molecular Weight374.69 g/mol
Exact Mass373.04
IUPAC Name5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
SMILESCN1CCC(Cn2c(CCl)nc3cc(Br)c(F)cc32)CC1
InChIInChI=1S/C15H18BrClFN3/c1-20-4-2-10(3-5-20)9-21-14-7-12(18)11(16)6-13(14)19-15(21)8-17/h6-7,10H,2-5,8-9H2,1H3
InChIKeyDUUADPXZXPPKRA-UHFFFAOYSA-N
XLogP4.02
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 54.02
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

5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
CID 66086549
5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
CID 66088881
3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 66087321
5-bromo-2-(2-chloroethyl)-1-(cyclopentylmethyl)-6-fluorobenzimidazole
CID 66088505
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
5-bromo-2-(chloromethyl)-6-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 66086538
5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020491
6-chloro-2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
CID 115471136
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326521
5-bromo-1-[(1-ethylpiperidin-4-yl)methyl]-6-fluorobenzimidazol-2-amine
CID 66088828
5-chloro-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-amine
CID 66078129

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole (CID 66086361) is 5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole is CN1CCC(Cn2c(CCl)nc3cc(Br)c(F)cc32)CC1.
What is the InChIKey of 5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole?
The InChIKey is DUUADPXZXPPKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClFN3/c1-20-4-2-10(3-5-20)9-21-14-7-12(18)11(16)6-13(14)19-15(21)8-17/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole?
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole has a molecular weight of 374.69 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole is sourced from PubChem (CID 66086361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).