2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole

C15H19ClFN3 — CID 62377544

IUPAC2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1C1CCN(C)CC1
InChIInChI=1S/C15H19ClFN3/c1-10(16)15-18-13-4-3-11(17)9-14(13)20(15)12-5-7-19(2)8-6-12/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyWXWNUSCUXRJXED-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.74
Rot. Bonds2

About 2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole

2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole (PubChem CID 62377544) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
PubChem CID62377544
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC Name2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1C1CCN(C)CC1
InChIInChI=1S/C15H19ClFN3/c1-10(16)15-18-13-4-3-11(17)9-14(13)20(15)12-5-7-19(2)8-6-12/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyWXWNUSCUXRJXED-UHFFFAOYSA-N
XLogP3.74
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.74
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)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole (CID 62377544) is 2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole is CC(Cl)c1nc2ccc(F)cc2n1C1CCN(C)CC1.
What is the InChIKey of 2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole?
The InChIKey is WXWNUSCUXRJXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-10(16)15-18-13-4-3-11(17)9-14(13)20(15)12-5-7-19(2)8-6-12/h3-4,9-10,12H,5-8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole?
2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole has a molecular weight of 295.79 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole is sourced from PubChem (CID 62377544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).