2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole

C15H19ClF2N2 — CID 103463023

IUPAC2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
SMILESCCC(C)(C)Cn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C15H19ClF2N2/c1-4-15(2,3)9-20-12(7-8-16)19-11-6-5-10(17)13(18)14(11)20/h5-6H,4,7-9H2,1-3H3
InChIKeyHVTSOVNINBQIJE-UHFFFAOYSA-N
MW300.78 g/mol
LogP4.53
Rot. Bonds5

About 2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole

2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole (PubChem CID 103463023) has the molecular formula C15H19ClF2N2 and a molecular weight of 300.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
PubChem CID103463023
Molecular FormulaC15H19ClF2N2
Molecular Weight300.78 g/mol
Exact Mass300.12
IUPAC Name2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
SMILESCCC(C)(C)Cn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C15H19ClF2N2/c1-4-15(2,3)9-20-12(7-8-16)19-11-6-5-10(17)13(18)14(11)20/h5-6H,4,7-9H2,1-3H3
InChIKeyHVTSOVNINBQIJE-UHFFFAOYSA-N
XLogP4.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.78
LogP ≤ 54.53
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-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 62533385
2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82872686
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
CID 62532229
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420558
2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
CID 62532053
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
2-(2-chloroethyl)-1-(2-cyclopentylethyl)-6,7-difluorobenzimidazole
CID 62531724
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323
2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 62533721

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole (CID 103463023) is 2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole is CCC(C)(C)Cn1c(CCCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole?
The InChIKey is HVTSOVNINBQIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF2N2/c1-4-15(2,3)9-20-12(7-8-16)19-11-6-5-10(17)13(18)14(11)20/h5-6H,4,7-9H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole?
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole has a molecular weight of 300.78 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole is sourced from PubChem (CID 103463023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).