2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole

C15H17ClF2N2O — CID 62533922

IUPAC2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole
SMILESFc1ccc2nc(CCCl)n(CC3CCCCO3)c2c1F
InChIInChI=1S/C15H17ClF2N2O/c16-7-6-13-19-12-5-4-11(17)14(18)15(12)20(13)9-10-3-1-2-8-21-10/h4-5,10H,1-3,6-9H2
InChIKeyPUHRIYGSRJTLAU-UHFFFAOYSA-N
MW314.76 g/mol
LogP3.66
Rot. Bonds4

About 2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole

2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole (PubChem CID 62533922) has the molecular formula C15H17ClF2N2O and a molecular weight of 314.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole
PubChem CID62533922
Molecular FormulaC15H17ClF2N2O
Molecular Weight314.76 g/mol
Exact Mass314.10
IUPAC Name2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole
SMILESFc1ccc2nc(CCCl)n(CC3CCCCO3)c2c1F
InChIInChI=1S/C15H17ClF2N2O/c16-7-6-13-19-12-5-4-11(17)14(18)15(12)20(13)9-10-3-1-2-8-21-10/h4-5,10H,1-3,6-9H2
InChIKeyPUHRIYGSRJTLAU-UHFFFAOYSA-N
XLogP3.66
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.76
LogP ≤ 53.66
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-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323
2-(2-chloroethyl)-1-(2-cyclopentylethyl)-6,7-difluorobenzimidazole
CID 62531724
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420558
2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole
CID 80713679
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-4,6-difluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 115508990
2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole
CID 63545394
2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
CID 62532053
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
CID 62532229

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole (CID 62533922) is 2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole is Fc1ccc2nc(CCCl)n(CC3CCCCO3)c2c1F.
What is the InChIKey of 2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole?
The InChIKey is PUHRIYGSRJTLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2N2O/c16-7-6-13-19-12-5-4-11(17)14(18)15(12)20(13)9-10-3-1-2-8-21-10/h4-5,10H,1-3,6-9H2.
What are the key properties of 2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole?
2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole has a molecular weight of 314.76 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 62533922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).