2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole

C15H20ClFN2O — CID 82943672

IUPAC2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole
SMILESCCCOCCCn1c(C(C)Cl)nc2c(F)cccc21
InChIInChI=1S/C15H20ClFN2O/c1-3-9-20-10-5-8-19-13-7-4-6-12(17)14(13)18-15(19)11(2)16/h4,6-7,11H,3,5,8-10H2,1-2H3
InChIKeyLOKLSXLXKFUFKR-UHFFFAOYSA-N
MW298.79 g/mol
LogP4.29
Rot. Bonds7

About 2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole

2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole (PubChem CID 82943672) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole
PubChem CID82943672
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole
SMILESCCCOCCCn1c(C(C)Cl)nc2c(F)cccc21
InChIInChI=1S/C15H20ClFN2O/c1-3-9-20-10-5-8-19-13-7-4-6-12(17)14(13)18-15(19)11(2)16/h4,6-7,11H,3,5,8-10H2,1-2H3
InChIKeyLOKLSXLXKFUFKR-UHFFFAOYSA-N
XLogP4.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole (CID 82943672) is 2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole is CCCOCCCn1c(C(C)Cl)nc2c(F)cccc21.
What is the InChIKey of 2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole?
The InChIKey is LOKLSXLXKFUFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-3-9-20-10-5-8-19-13-7-4-6-12(17)14(13)18-15(19)11(2)16/h4,6-7,11H,3,5,8-10H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole?
2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole has a molecular weight of 298.79 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole is sourced from PubChem (CID 82943672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).