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

C15H19ClF2N2O — CID 62532229

IUPAC1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
SMILESCCCCOCCn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C15H19ClF2N2O/c1-2-3-9-21-10-8-20-13(6-7-16)19-12-5-4-11(17)14(18)15(12)20/h4-5H,2-3,6-10H2,1H3
InChIKeyYQILCTLUPNJCEH-UHFFFAOYSA-N
MW316.78 g/mol
LogP3.91
Rot. Bonds8

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

1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole (PubChem CID 62532229) has the molecular formula C15H19ClF2N2O and a molecular weight of 316.78 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole.

Molecular Properties

Compound Name1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
PubChem CID62532229
Molecular FormulaC15H19ClF2N2O
Molecular Weight316.78 g/mol
Exact Mass316.12
IUPAC Name1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
SMILESCCCCOCCn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C15H19ClF2N2O/c1-2-3-9-21-10-8-20-13(6-7-16)19-12-5-4-11(17)14(18)15(12)20/h4-5H,2-3,6-10H2,1H3
InChIKeyYQILCTLUPNJCEH-UHFFFAOYSA-N
XLogP3.91
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 53.91
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-(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-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
CID 115569242
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
2-(2-chloroethyl)-1-(2-cyclopentylethyl)-6,7-difluorobenzimidazole
CID 62531724
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66082050
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323
2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82872686
2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 62533721

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole?
The IUPAC name of 1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole (CID 62532229) is 1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole.
What is the SMILES notation for 1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole?
The canonical SMILES for 1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole is CCCCOCCn1c(CCCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole?
The InChIKey is YQILCTLUPNJCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF2N2O/c1-2-3-9-21-10-8-20-13(6-7-16)19-12-5-4-11(17)14(18)15(12)20/h4-5H,2-3,6-10H2,1H3.
What are the key properties of 1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole?
1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole has a molecular weight of 316.78 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole is sourced from PubChem (CID 62532229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).