5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole

C12H10Cl3F3N2 — CID 115521028

IUPAC5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESFC(F)(F)CCCn1c(CCl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H10Cl3F3N2/c13-6-11-19-9-4-7(14)8(15)5-10(9)20(11)3-1-2-12(16,17)18/h4-5H,1-3,6H2
InChIKeyKTPFMUAMUJEWGB-UHFFFAOYSA-N
MW345.58 g/mol
LogP5.42
Rot. Bonds4

About 5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole

5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole (PubChem CID 115521028) has the molecular formula C12H10Cl3F3N2 and a molecular weight of 345.58 g/mol. Its IUPAC name is 5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
PubChem CID115521028
Molecular FormulaC12H10Cl3F3N2
Molecular Weight345.58 g/mol
Exact Mass343.99
IUPAC Name5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESFC(F)(F)CCCn1c(CCl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H10Cl3F3N2/c13-6-11-19-9-4-7(14)8(15)5-10(9)20(11)3-1-2-12(16,17)18/h4-5H,1-3,6H2
InChIKeyKTPFMUAMUJEWGB-UHFFFAOYSA-N
XLogP5.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
CID 103593897
2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
CID 66094885
5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479149
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037447
2-(chloromethyl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 63226848
6-bromo-2-(chloromethyl)-3-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridine
CID 113327887
6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005099
5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine
CID 115520923
2-(chloromethyl)-3-(4,4,4-trifluorobutyl)quinazolin-4-one
CID 115521867
2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate
CID 83203162
6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 114089618
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
The IUPAC name of 5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole (CID 115521028) is 5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole is FC(F)(F)CCCn1c(CCl)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
The InChIKey is KTPFMUAMUJEWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3F3N2/c13-6-11-19-9-4-7(14)8(15)5-10(9)20(11)3-1-2-12(16,17)18/h4-5H,1-3,6H2.
What are the key properties of 5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole has a molecular weight of 345.58 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole is sourced from PubChem (CID 115521028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).