5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole

C12H12BrFN2O — CID 79631137

IUPAC5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole
SMILESFc1cc2[nH]c(C3CCCCO3)nc2cc1Br
InChIInChI=1S/C12H12BrFN2O/c13-7-5-9-10(6-8(7)14)16-12(15-9)11-3-1-2-4-17-11/h5-6,11H,1-4H2,(H,15,16)
InChIKeyUKWZMXYLRIYJAH-UHFFFAOYSA-N
MW299.14 g/mol
LogP3.71
Rot. Bonds1

About 5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole

5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole (PubChem CID 79631137) has the molecular formula C12H12BrFN2O and a molecular weight of 299.14 g/mol. Its IUPAC name is 5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole
PubChem CID79631137
Molecular FormulaC12H12BrFN2O
Molecular Weight299.14 g/mol
Exact Mass298.01
IUPAC Name5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole
SMILESFc1cc2[nH]c(C3CCCCO3)nc2cc1Br
InChIInChI=1S/C12H12BrFN2O/c13-7-5-9-10(6-8(7)14)16-12(15-9)11-3-1-2-4-17-11/h5-6,11H,1-4H2,(H,15,16)
InChIKeyUKWZMXYLRIYJAH-UHFFFAOYSA-N
XLogP3.71
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole?
The IUPAC name of 5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole (CID 79631137) is 5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole.
What is the SMILES notation for 5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole?
The canonical SMILES for 5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole is Fc1cc2[nH]c(C3CCCCO3)nc2cc1Br.
What is the InChIKey of 5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole?
The InChIKey is UKWZMXYLRIYJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O/c13-7-5-9-10(6-8(7)14)16-12(15-9)11-3-1-2-4-17-11/h5-6,11H,1-4H2,(H,15,16).
What are the key properties of 5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole?
5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole has a molecular weight of 299.14 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-2-(oxan-2-yl)-1H-benzimidazole is sourced from PubChem (CID 79631137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).