N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride

C14H17ClFN3O — CID 134495757

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride
SMILESCl.Fc1ccc2onc(NC3CN4CCC3CC4)c2c1
InChIInChI=1S/C14H16FN3O.ClH/c15-10-1-2-13-11(7-10)14(17-19-13)16-12-8-18-5-3-9(12)4-6-18;/h1-2,7,9,12H,3-6,8H2,(H,16,17);1H
InChIKeyKZKHFQKIHRXAEW-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.89
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride (PubChem CID 134495757) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride
PubChem CID134495757
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride
SMILESCl.Fc1ccc2onc(NC3CN4CCC3CC4)c2c1
InChIInChI=1S/C14H16FN3O.ClH/c15-10-1-2-13-11(7-10)14(17-19-13)16-12-8-18-5-3-9(12)4-6-18;/h1-2,7,9,12H,3-6,8H2,(H,16,17);1H
InChIKeyKZKHFQKIHRXAEW-UHFFFAOYSA-N
XLogP2.89
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride (CID 134495757) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride is Cl.Fc1ccc2onc(NC3CN4CCC3CC4)c2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride?
The InChIKey is KZKHFQKIHRXAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O.ClH/c15-10-1-2-13-11(7-10)14(17-19-13)16-12-8-18-5-3-9(12)4-6-18;/h1-2,7,9,12H,3-6,8H2,(H,16,17);1H.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride has a molecular weight of 297.76 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride is sourced from PubChem (CID 134495757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).