3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine

C15H20BrClFN3 — CID 66087104

IUPAC3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCn1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C15H20BrClFN3/c1-3-20(4-2)6-5-7-21-14-9-12(18)11(16)8-13(14)19-15(21)10-17/h8-9H,3-7,10H2,1-2H3
InChIKeyRSJPIIGZIQDRTI-UHFFFAOYSA-N
MW376.70 g/mol
LogP4.41
Rot. Bonds7

About 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine

3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine (PubChem CID 66087104) has the molecular formula C15H20BrClFN3 and a molecular weight of 376.70 g/mol. Its IUPAC name is 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
PubChem CID66087104
Molecular FormulaC15H20BrClFN3
Molecular Weight376.70 g/mol
Exact Mass375.05
IUPAC Name3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCn1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C15H20BrClFN3/c1-3-20(4-2)6-5-7-21-14-9-12(18)11(16)8-13(14)19-15(21)10-17/h8-9H,3-7,10H2,1-2H3
InChIKeyRSJPIIGZIQDRTI-UHFFFAOYSA-N
XLogP4.41
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.70
LogP ≤ 54.41
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

4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66088080
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine
CID 66112168
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole
CID 116739118
N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine
CID 106003080
3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole
CID 116739317
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 43660318
4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326521
6-bromo-2-(chloromethyl)-5-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 116739016
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66086361
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 66088312
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 66087529

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine (CID 66087104) is 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine is CCN(CC)CCCn1c(CCl)nc2cc(Br)c(F)cc21.
What is the InChIKey of 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine?
The InChIKey is RSJPIIGZIQDRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClFN3/c1-3-20(4-2)6-5-7-21-14-9-12(18)11(16)8-13(14)19-15(21)10-17/h8-9H,3-7,10H2,1-2H3.
What are the key properties of 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine?
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine has a molecular weight of 376.70 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 66087104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).