6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole

C15H19Cl2FN2O — CID 106005099

IUPAC6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
SMILESCC(C)OCCCCn1c(CCl)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C15H19Cl2FN2O/c1-10(2)21-6-4-3-5-20-14-7-11(17)12(18)8-13(14)19-15(20)9-16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyWXUHGHAEIZBBMO-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.77
Rot. Bonds7

About 6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole

6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole (PubChem CID 106005099) has the molecular formula C15H19Cl2FN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
PubChem CID106005099
Molecular FormulaC15H19Cl2FN2O
Molecular Weight333.23 g/mol
Exact Mass332.09
IUPAC Name6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
SMILESCC(C)OCCCCn1c(CCl)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C15H19Cl2FN2O/c1-10(2)21-6-4-3-5-20-14-7-11(17)12(18)8-13(14)19-15(20)9-16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyWXUHGHAEIZBBMO-UHFFFAOYSA-N
XLogP4.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005117
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037447
6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 114089618
3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 66110041
2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63598932
5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521028
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine
CID 66112168
2-(chloromethyl)-5-methoxy-3-(4-propan-2-yloxybutyl)imidazo[4,5-b]pyridine
CID 106005161
4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine
CID 94749196
2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate
CID 83203162
N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine
CID 106003080

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole?
The IUPAC name of 6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole (CID 106005099) is 6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole?
The canonical SMILES for 6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole is CC(C)OCCCCn1c(CCl)nc2cc(F)c(Cl)cc21.
What is the InChIKey of 6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole?
The InChIKey is WXUHGHAEIZBBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2FN2O/c1-10(2)21-6-4-3-5-20-14-7-11(17)12(18)8-13(14)19-15(20)9-16/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole?
6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole has a molecular weight of 333.23 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole is sourced from PubChem (CID 106005099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).