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

C14H15ClF2N2O — CID 115509237

IUPAC2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole
SMILESFc1cc(F)c2nc(CCCl)n(C3CCOCC3)c2c1
InChIInChI=1S/C14H15ClF2N2O/c15-4-1-13-18-14-11(17)7-9(16)8-12(14)19(13)10-2-5-20-6-3-10/h7-8,10H,1-6H2
InChIKeyNDVHCUCHHMVLLS-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.45
Rot. Bonds3

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

2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole (PubChem CID 115509237) has the molecular formula C14H15ClF2N2O and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole
PubChem CID115509237
Molecular FormulaC14H15ClF2N2O
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole
SMILESFc1cc(F)c2nc(CCCl)n(C3CCOCC3)c2c1
InChIInChI=1S/C14H15ClF2N2O/c15-4-1-13-18-14-11(17)7-9(16)8-12(14)19(13)10-2-5-20-6-3-10/h7-8,10H,1-6H2
InChIKeyNDVHCUCHHMVLLS-UHFFFAOYSA-N
XLogP3.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.45
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)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole
CID 104963478
2-(chloromethyl)-1-cyclopropyl-4,6-difluorobenzimidazole
CID 115509040
2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 115509514
2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole
CID 115509629
2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole
CID 115509297
2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
CID 115508994
2-(2-chloroethyl)-4,6-difluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 115508990
2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377904
2-(2-chloroethyl)-1-(cyclobutylmethyl)-4,6-difluorobenzimidazole
CID 113325667
5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 66111789
2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole
CID 115509654
2-(chloromethyl)-1-(2,3-dimethylcyclopentyl)-4,6-difluorobenzimidazole
CID 115509592

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole (CID 115509237) is 2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole is Fc1cc(F)c2nc(CCCl)n(C3CCOCC3)c2c1.
What is the InChIKey of 2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole?
The InChIKey is NDVHCUCHHMVLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O/c15-4-1-13-18-14-11(17)7-9(16)8-12(14)19(13)10-2-5-20-6-3-10/h7-8,10H,1-6H2.
What are the key properties of 2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole?
2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole has a molecular weight of 300.74 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole is sourced from PubChem (CID 115509237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).