N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine

C14H15ClFN3O — CID 134495730

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine
SMILESFc1cc(Cl)cc2onc(N[C@H]3CN4CCC3CC4)c12
InChIInChI=1S/C14H15ClFN3O/c15-9-5-10(16)13-12(6-9)20-18-14(13)17-11-7-19-3-1-8(11)2-4-19/h5-6,8,11H,1-4,7H2,(H,17,18)/t11-/m0/s1
InChIKeyBZLRXTMCRSKSAI-NSHDSACASA-N
MW295.75 g/mol
LogP3.13
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine (PubChem CID 134495730) has the molecular formula C14H15ClFN3O and a molecular weight of 295.75 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine
PubChem CID134495730
Molecular FormulaC14H15ClFN3O
Molecular Weight295.75 g/mol
Exact Mass295.09
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine
SMILESFc1cc(Cl)cc2onc(N[C@H]3CN4CCC3CC4)c12
InChIInChI=1S/C14H15ClFN3O/c15-9-5-10(16)13-12(6-9)20-18-14(13)17-11-7-19-3-1-8(11)2-4-19/h5-6,8,11H,1-4,7H2,(H,17,18)/t11-/m0/s1
InChIKeyBZLRXTMCRSKSAI-NSHDSACASA-N
XLogP3.13
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine (CID 134495730) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine is Fc1cc(Cl)cc2onc(N[C@H]3CN4CCC3CC4)c12.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine?
The InChIKey is BZLRXTMCRSKSAI-NSHDSACASA-N. The full InChI is InChI=1S/C14H15ClFN3O/c15-9-5-10(16)13-12(6-9)20-18-14(13)17-11-7-19-3-1-8(11)2-4-19/h5-6,8,11H,1-4,7H2,(H,17,18)/t11-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine has a molecular weight of 295.75 g/mol, XLogP of 3.13, 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-4-fluoro-1,2-benzoxazol-3-amine is sourced from PubChem (CID 134495730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).