2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole

C13H13ClF2N2O — CID 80713679

IUPAC2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole
SMILESFc1ccc2nc(CCCl)n(C3CCOC3)c2c1F
InChIInChI=1S/C13H13ClF2N2O/c14-5-3-11-17-10-2-1-9(15)12(16)13(10)18(11)8-4-6-19-7-8/h1-2,8H,3-7H2
InChIKeyKAJROUPUXRQETF-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.06
Rot. Bonds3

About 2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole

2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole (PubChem CID 80713679) has the molecular formula C13H13ClF2N2O and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole
PubChem CID80713679
Molecular FormulaC13H13ClF2N2O
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole
SMILESFc1ccc2nc(CCCl)n(C3CCOC3)c2c1F
InChIInChI=1S/C13H13ClF2N2O/c14-5-3-11-17-10-2-1-9(15)12(16)13(10)18(11)8-4-6-19-7-8/h1-2,8H,3-7H2
InChIKeyKAJROUPUXRQETF-UHFFFAOYSA-N
XLogP3.06
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.06
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-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole
CID 114548640
2-(2-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80713208
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323
2-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole
CID 113334033
2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole
CID 62533922
2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole
CID 80712629
2-(2-chloroethyl)-1-(2-cyclopentylethyl)-6,7-difluorobenzimidazole
CID 62531724
2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 81135416
2-(2-chloroethyl)-1-(4-chlorophenyl)-6,7-difluorobenzimidazole
CID 63545911
2-(2-chloroethyl)-3-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 79294540
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420558
2-(chloromethyl)-6,7-difluoro-1-(2-methylcyclopentyl)benzimidazole
CID 63281505

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole (CID 80713679) is 2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole is Fc1ccc2nc(CCCl)n(C3CCOC3)c2c1F.
What is the InChIKey of 2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole?
The InChIKey is KAJROUPUXRQETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O/c14-5-3-11-17-10-2-1-9(15)12(16)13(10)18(11)8-4-6-19-7-8/h1-2,8H,3-7H2.
What are the key properties of 2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole?
2-(2-chloroethyl)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole has a molecular weight of 286.71 g/mol, XLogP of 3.06, 3 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-(oxolan-3-yl)benzimidazole is sourced from PubChem (CID 80713679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).