N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine

C15H15ClF3N3O — CID 134495895

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1c(Cl)ccc2c(N[C@@H]3CN4CCC3CC4)noc12
InChIInChI=1S/C15H15ClF3N3O/c16-10-2-1-9-13(12(10)15(17,18)19)23-21-14(9)20-11-7-22-5-3-8(11)4-6-22/h1-2,8,11H,3-7H2,(H,20,21)/t11-/m1/s1
InChIKeyJHZBFNKTSHUMTI-LLVKDONJSA-N
MW345.75 g/mol
LogP4.01
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine (PubChem CID 134495895) has the molecular formula C15H15ClF3N3O and a molecular weight of 345.75 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine
PubChem CID134495895
Molecular FormulaC15H15ClF3N3O
Molecular Weight345.75 g/mol
Exact Mass345.09
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1c(Cl)ccc2c(N[C@@H]3CN4CCC3CC4)noc12
InChIInChI=1S/C15H15ClF3N3O/c16-10-2-1-9-13(12(10)15(17,18)19)23-21-14(9)20-11-7-22-5-3-8(11)4-6-22/h1-2,8,11H,3-7H2,(H,20,21)/t11-/m1/s1
InChIKeyJHZBFNKTSHUMTI-LLVKDONJSA-N
XLogP4.01
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine (CID 134495895) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine is FC(F)(F)c1c(Cl)ccc2c(N[C@@H]3CN4CCC3CC4)noc12.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine?
The InChIKey is JHZBFNKTSHUMTI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15ClF3N3O/c16-10-2-1-9-13(12(10)15(17,18)19)23-21-14(9)20-11-7-22-5-3-8(11)4-6-22/h1-2,8,11H,3-7H2,(H,20,21)/t11-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine has a molecular weight of 345.75 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine is sourced from PubChem (CID 134495895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).