N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine

C15H20Cl2FN3 — CID 106003080

IUPACN-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)CCn1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C15H20Cl2FN3/c1-3-5-20(4-2)6-7-21-14-9-12(18)11(17)8-13(14)19-15(21)10-16/h8-9H,3-7,10H2,1-2H3
InChIKeyLVYZLWICKJUIFB-UHFFFAOYSA-N
MW332.25 g/mol
LogP4.30
Rot. Bonds7

About N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine

N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine (PubChem CID 106003080) has the molecular formula C15H20Cl2FN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine
PubChem CID106003080
Molecular FormulaC15H20Cl2FN3
Molecular Weight332.25 g/mol
Exact Mass331.10
IUPAC NameN-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)CCn1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C15H20Cl2FN3/c1-3-5-20(4-2)6-7-21-14-9-12(18)11(17)8-13(14)19-15(21)10-16/h8-9H,3-7,10H2,1-2H3
InChIKeyLVYZLWICKJUIFB-UHFFFAOYSA-N
XLogP4.30
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 54.30
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-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine
CID 66112168
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 66087104
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
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole
CID 66109647

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine?
The IUPAC name of N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine (CID 106003080) is N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine.
What is the SMILES notation for N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine?
The canonical SMILES for N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine is CCCN(CC)CCn1c(CCl)nc2cc(Cl)c(F)cc21.
What is the InChIKey of N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine?
The InChIKey is LVYZLWICKJUIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2FN3/c1-3-5-20(4-2)6-7-21-14-9-12(18)11(17)8-13(14)19-15(21)10-16/h8-9H,3-7,10H2,1-2H3.
What are the key properties of N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine?
N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine has a molecular weight of 332.25 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 106003080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).