N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride

C15H17ClF3N3O2 — CID 140871503

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc2c(NC3CN4CCC3CC4)noc2c1
InChIInChI=1S/C15H16F3N3O2.ClH/c16-15(17,18)22-10-1-2-11-13(7-10)23-20-14(11)19-12-8-21-5-3-9(12)4-6-21;/h1-2,7,9,12H,3-6,8H2,(H,19,20);1H
InChIKeyKDCVVSOLHPZYFD-UHFFFAOYSA-N
MW363.77 g/mol
LogP3.65
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride (PubChem CID 140871503) has the molecular formula C15H17ClF3N3O2 and a molecular weight of 363.77 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride
PubChem CID140871503
Molecular FormulaC15H17ClF3N3O2
Molecular Weight363.77 g/mol
Exact Mass363.10
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc2c(NC3CN4CCC3CC4)noc2c1
InChIInChI=1S/C15H16F3N3O2.ClH/c16-15(17,18)22-10-1-2-11-13(7-10)23-20-14(11)19-12-8-21-5-3-9(12)4-6-21;/h1-2,7,9,12H,3-6,8H2,(H,19,20);1H
InChIKeyKDCVVSOLHPZYFD-UHFFFAOYSA-N
XLogP3.65
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride (CID 140871503) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride is Cl.FC(F)(F)Oc1ccc2c(NC3CN4CCC3CC4)noc2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride?
The InChIKey is KDCVVSOLHPZYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2.ClH/c16-15(17,18)22-10-1-2-11-13(7-10)23-20-14(11)19-12-8-21-5-3-9(12)4-6-21;/h1-2,7,9,12H,3-6,8H2,(H,19,20);1H.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride has a molecular weight of 363.77 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride is sourced from PubChem (CID 140871503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).