2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole

C15H18ClFN2O — CID 63712999

IUPAC2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1CC1CCOCC1
InChIInChI=1S/C15H18ClFN2O/c1-10(16)15-18-14-12(17)3-2-4-13(14)19(15)9-11-5-7-20-8-6-11/h2-4,10-11H,5-9H2,1H3
InChIKeyPGTYGNCUJQAJTQ-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.90
Rot. Bonds3

About 2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole

2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole (PubChem CID 63712999) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
PubChem CID63712999
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1CC1CCOCC1
InChIInChI=1S/C15H18ClFN2O/c1-10(16)15-18-14-12(17)3-2-4-13(14)19(15)9-11-5-7-20-8-6-11/h2-4,10-11H,5-9H2,1H3
InChIKeyPGTYGNCUJQAJTQ-UHFFFAOYSA-N
XLogP3.90
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.90
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)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole (CID 63712999) is 2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole is CC(Cl)c1nc2c(F)cccc2n1CC1CCOCC1.
What is the InChIKey of 2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is PGTYGNCUJQAJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c1-10(16)15-18-14-12(17)3-2-4-13(14)19(15)9-11-5-7-20-8-6-11/h2-4,10-11H,5-9H2,1H3.
What are the key properties of 2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole?
2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 296.77 g/mol, XLogP of 3.90, 3 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-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 63712999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).