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

C13H14FN3O — CID 80720770

IUPAC6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
SMILESNc1nc2ccc(F)cc2n1C1CC2CCC1O2
InChIInChI=1S/C13H14FN3O/c14-7-1-3-9-10(5-7)17(13(15)16-9)11-6-8-2-4-12(11)18-8/h1,3,5,8,11-12H,2,4,6H2,(H2,15,16)
InChIKeyNCQOQSYWMRDPIH-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.25
Rot. Bonds1

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

6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine (PubChem CID 80720770) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
PubChem CID80720770
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
SMILESNc1nc2ccc(F)cc2n1C1CC2CCC1O2
InChIInChI=1S/C13H14FN3O/c14-7-1-3-9-10(5-7)17(13(15)16-9)11-6-8-2-4-12(11)18-8/h1,3,5,8,11-12H,2,4,6H2,(H2,15,16)
InChIKeyNCQOQSYWMRDPIH-UHFFFAOYSA-N
XLogP2.25
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
The IUPAC name of 6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine (CID 80720770) is 6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine.
What is the SMILES notation for 6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
The canonical SMILES for 6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine is Nc1nc2ccc(F)cc2n1C1CC2CCC1O2.
What is the InChIKey of 6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
The InChIKey is NCQOQSYWMRDPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-7-1-3-9-10(5-7)17(13(15)16-9)11-6-8-2-4-12(11)18-8/h1,3,5,8,11-12H,2,4,6H2,(H2,15,16).
What are the key properties of 6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine?
6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine has a molecular weight of 247.27 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine is sourced from PubChem (CID 80720770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).