3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene

C15H16F3NO — CID 171974952

IUPAC3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1cc(C2=CC3CCC(C2)N3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO/c1-20-14-7-9(4-11(8-14)15(16,17)18)10-5-12-2-3-13(6-10)19-12/h4-5,7-8,12-13,19H,2-3,6H2,1H3
InChIKeyZVOOEHCMIAIGEG-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.62
Rot. Bonds2

About 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene

3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171974952) has the molecular formula C15H16F3NO and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171974952
Molecular FormulaC15H16F3NO
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1cc(C2=CC3CCC(C2)N3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO/c1-20-14-7-9(4-11(8-14)15(16,17)18)10-5-12-2-3-13(6-10)19-12/h4-5,7-8,12-13,19H,2-3,6H2,1H3
InChIKeyZVOOEHCMIAIGEG-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene (CID 171974952) is 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene is COc1cc(C2=CC3CCC(C2)N3)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is ZVOOEHCMIAIGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO/c1-20-14-7-9(4-11(8-14)15(16,17)18)10-5-12-2-3-13(6-10)19-12/h4-5,7-8,12-13,19H,2-3,6H2,1H3.
What are the key properties of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene?
3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 283.29 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171974952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).