8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene

C15H16F3NO — CID 22996738

IUPAC8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene
SMILESCC1C2CCN1C=C(c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C15H16F3NO/c1-10-12-6-7-19(10)9-13(8-12)11-2-4-14(5-3-11)20-15(16,17)18/h2-5,9-10,12H,6-8H2,1H3
InChIKeyXNWPAVBUEFEVMF-UHFFFAOYSA-N
MW283.29 g/mol
LogP4.04
Rot. Bonds2

About 8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene

8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene (PubChem CID 22996738) has the molecular formula C15H16F3NO and a molecular weight of 283.29 g/mol. Its IUPAC name is 8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene
PubChem CID22996738
Molecular FormulaC15H16F3NO
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene
SMILESCC1C2CCN1C=C(c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C15H16F3NO/c1-10-12-6-7-19(10)9-13(8-12)11-2-4-14(5-3-11)20-15(16,17)18/h2-5,9-10,12H,6-8H2,1H3
InChIKeyXNWPAVBUEFEVMF-UHFFFAOYSA-N
XLogP4.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene (CID 22996738) is 8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene is CC1C2CCN1C=C(c1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is XNWPAVBUEFEVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO/c1-10-12-6-7-19(10)9-13(8-12)11-2-4-14(5-3-11)20-15(16,17)18/h2-5,9-10,12H,6-8H2,1H3.
What are the key properties of 8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene?
8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 283.29 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[4-(trifluoromethoxy)phenyl]-1-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 22996738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).