5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine

C13H13BrFN3O — CID 80720509

IUPAC5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
SMILESNc1nc2cc(Br)c(F)cc2n1C1CC2CCC1O2
InChIInChI=1S/C13H13BrFN3O/c14-7-4-9-10(5-8(7)15)18(13(16)17-9)11-3-6-1-2-12(11)19-6/h4-6,11-12H,1-3H2,(H2,16,17)
InChIKeyUTGKMLCZEWIWSZ-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.01
Rot. Bonds1

About 5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine

5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine (PubChem CID 80720509) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
PubChem CID80720509
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
SMILESNc1nc2cc(Br)c(F)cc2n1C1CC2CCC1O2
InChIInChI=1S/C13H13BrFN3O/c14-7-4-9-10(5-8(7)15)18(13(16)17-9)11-3-6-1-2-12(11)19-6/h4-6,11-12H,1-3H2,(H2,16,17)
InChIKeyUTGKMLCZEWIWSZ-UHFFFAOYSA-N
XLogP3.01
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
The IUPAC name of 5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine (CID 80720509) is 5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine.
What is the SMILES notation for 5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
The canonical SMILES for 5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine is Nc1nc2cc(Br)c(F)cc2n1C1CC2CCC1O2.
What is the InChIKey of 5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
The InChIKey is UTGKMLCZEWIWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c14-7-4-9-10(5-8(7)15)18(13(16)17-9)11-3-6-1-2-12(11)19-6/h4-6,11-12H,1-3H2,(H2,16,17).
What are the key properties of 5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine has a molecular weight of 326.17 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine is sourced from PubChem (CID 80720509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).