2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine

C14H18Cl2FN3 — CID 66112168

IUPAC2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C14H18Cl2FN3/c1-3-19(4-2)5-6-20-13-8-11(17)10(16)7-12(13)18-14(20)9-15/h7-8H,3-6,9H2,1-2H3
InChIKeyGIPHPTQVGZZTKT-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.91
Rot. Bonds6

About 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine

2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine (PubChem CID 66112168) has the molecular formula C14H18Cl2FN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine
PubChem CID66112168
Molecular FormulaC14H18Cl2FN3
Molecular Weight318.22 g/mol
Exact Mass317.09
IUPAC Name2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C14H18Cl2FN3/c1-3-19(4-2)5-6-20-13-8-11(17)10(16)7-12(13)18-14(20)9-15/h7-8H,3-6,9H2,1-2H3
InChIKeyGIPHPTQVGZZTKT-UHFFFAOYSA-N
XLogP3.91
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.91
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

N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine
CID 106003080
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 66087104
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N,N-diethylethanamine
CID 43660321
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 43660318
3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 66110041
6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 114089618
1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole
CID 66111591
6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005099
5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 66111021
4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66088080
3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine (CID 66112168) is 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine is CCN(CC)CCn1c(CCl)nc2cc(Cl)c(F)cc21.
What is the InChIKey of 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine?
The InChIKey is GIPHPTQVGZZTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FN3/c1-3-19(4-2)5-6-20-13-8-11(17)10(16)7-12(13)18-14(20)9-15/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine?
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine has a molecular weight of 318.22 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine is sourced from PubChem (CID 66112168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).