N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine

C15H14ClF4N3O — CID 134495749

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine
SMILESFc1cc2c(N[C@H]3CN4CCC3CC4)noc2c(C(F)(F)F)c1Cl
InChIInChI=1S/C15H14ClF4N3O/c16-12-9(17)5-8-13(11(12)15(18,19)20)24-22-14(8)21-10-6-23-3-1-7(10)2-4-23/h5,7,10H,1-4,6H2,(H,21,22)/t10-/m0/s1
InChIKeyDAVMMONGAMIRRZ-JTQLQIEISA-N
MW363.74 g/mol
LogP4.15
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine (PubChem CID 134495749) has the molecular formula C15H14ClF4N3O and a molecular weight of 363.74 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine
PubChem CID134495749
Molecular FormulaC15H14ClF4N3O
Molecular Weight363.74 g/mol
Exact Mass363.08
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine
SMILESFc1cc2c(N[C@H]3CN4CCC3CC4)noc2c(C(F)(F)F)c1Cl
InChIInChI=1S/C15H14ClF4N3O/c16-12-9(17)5-8-13(11(12)15(18,19)20)24-22-14(8)21-10-6-23-3-1-7(10)2-4-23/h5,7,10H,1-4,6H2,(H,21,22)/t10-/m0/s1
InChIKeyDAVMMONGAMIRRZ-JTQLQIEISA-N
XLogP4.15
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.74
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine (CID 134495749) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine is Fc1cc2c(N[C@H]3CN4CCC3CC4)noc2c(C(F)(F)F)c1Cl.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine?
The InChIKey is DAVMMONGAMIRRZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClF4N3O/c16-12-9(17)5-8-13(11(12)15(18,19)20)24-22-14(8)21-10-6-23-3-1-7(10)2-4-23/h5,7,10H,1-4,6H2,(H,21,22)/t10-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine has a molecular weight of 363.74 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine is sourced from PubChem (CID 134495749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).