2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole

C13H13ClF2N2O — CID 115509654

IUPAC2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1C1CCOC1
InChIInChI=1S/C13H13ClF2N2O/c1-7(14)13-17-12-10(16)4-8(15)5-11(12)18(13)9-2-3-19-6-9/h4-5,7,9H,2-3,6H2,1H3
InChIKeyCXCHSHQDAZLLJR-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.58
Rot. Bonds2

About 2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole

2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole (PubChem CID 115509654) has the molecular formula C13H13ClF2N2O and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole
PubChem CID115509654
Molecular FormulaC13H13ClF2N2O
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1C1CCOC1
InChIInChI=1S/C13H13ClF2N2O/c1-7(14)13-17-12-10(16)4-8(15)5-11(12)18(13)9-2-3-19-6-9/h4-5,7,9H,2-3,6H2,1H3
InChIKeyCXCHSHQDAZLLJR-UHFFFAOYSA-N
XLogP3.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.58
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-(1-chloroethyl)-5,6-difluoro-1-(oxolan-3-yl)benzimidazole
CID 112752147
2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
CID 80713559
2-(1-chloroethyl)-4,6-difluoro-1-(2,2,3,3-tetramethylcyclopropyl)benzimidazole
CID 115509619
2-(1-chloroethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377905
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole
CID 103593446
2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80712856
5-chloro-2-(1-chloroethyl)-1-(oxan-3-yl)benzimidazole
CID 63361573
2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
CID 66081040
2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole
CID 115509237
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66087140
6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine
CID 80713098
2-(1-chloroethyl)-1-cyclohexyl-4-fluorobenzimidazole
CID 54920356

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole (CID 115509654) is 2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole is CC(Cl)c1nc2c(F)cc(F)cc2n1C1CCOC1.
What is the InChIKey of 2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole?
The InChIKey is CXCHSHQDAZLLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O/c1-7(14)13-17-12-10(16)4-8(15)5-11(12)18(13)9-2-3-19-6-9/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole?
2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole has a molecular weight of 286.71 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole is sourced from PubChem (CID 115509654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).