2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole

C16H21ClFN3 — CID 83019067

IUPAC2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1N1C(C)CCCC1C
InChIInChI=1S/C16H21ClFN3/c1-10-6-4-7-11(2)20(10)21-14-9-5-8-13(18)15(14)19-16(21)12(3)17/h5,8-12H,4,6-7H2,1-3H3
InChIKeyYTBLZPXILUAIRO-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.37
Rot. Bonds2

About 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole

2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole (PubChem CID 83019067) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole
PubChem CID83019067
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1N1C(C)CCCC1C
InChIInChI=1S/C16H21ClFN3/c1-10-6-4-7-11(2)20(10)21-14-9-5-8-13(18)15(14)19-16(21)12(3)17/h5,8-12H,4,6-7H2,1-3H3
InChIKeyYTBLZPXILUAIRO-UHFFFAOYSA-N
XLogP4.37
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole (CID 83019067) is 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole is CC(Cl)c1nc2c(F)cccc2n1N1C(C)CCCC1C.
What is the InChIKey of 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole?
The InChIKey is YTBLZPXILUAIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-10-6-4-7-11(2)20(10)21-14-9-5-8-13(18)15(14)19-16(21)12(3)17/h5,8-12H,4,6-7H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole?
2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole has a molecular weight of 309.82 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole is sourced from PubChem (CID 83019067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).