2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole

C12H12ClFN2O — CID 80712629

IUPAC2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole
SMILESFc1ccc2nc(CCl)n(C3CCOC3)c2c1
InChIInChI=1S/C12H12ClFN2O/c13-6-12-15-10-2-1-8(14)5-11(10)16(12)9-3-4-17-7-9/h1-2,5,9H,3-4,6-7H2
InChIKeyJCAXBUPOFYBMOS-UHFFFAOYSA-N
MW254.69 g/mol
LogP2.88
Rot. Bonds2

About 2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole

2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole (PubChem CID 80712629) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole
PubChem CID80712629
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole
SMILESFc1ccc2nc(CCl)n(C3CCOC3)c2c1
InChIInChI=1S/C12H12ClFN2O/c13-6-12-15-10-2-1-8(14)5-11(10)16(12)9-3-4-17-7-9/h1-2,5,9H,3-4,6-7H2
InChIKeyJCAXBUPOFYBMOS-UHFFFAOYSA-N
XLogP2.88
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 52.88
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-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole (CID 80712629) is 2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole is Fc1ccc2nc(CCl)n(C3CCOC3)c2c1.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole?
The InChIKey is JCAXBUPOFYBMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c13-6-12-15-10-2-1-8(14)5-11(10)16(12)9-3-4-17-7-9/h1-2,5,9H,3-4,6-7H2.
What are the key properties of 2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole?
2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole has a molecular weight of 254.69 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole is sourced from PubChem (CID 80712629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).