3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene

C17H20F3NO — CID 171973438

IUPAC3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCOc1cc(C(F)(F)F)ccc1C1=CC2CCCC(C1)N2C
InChIInChI=1S/C17H20F3NO/c1-21-13-4-3-5-14(21)9-11(8-13)15-7-6-12(17(18,19)20)10-16(15)22-2/h6-8,10,13-14H,3-5,9H2,1-2H3
InChIKeyTYYCVGDENBUFCS-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.35
Rot. Bonds2

About 3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene

3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171973438) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171973438
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCOc1cc(C(F)(F)F)ccc1C1=CC2CCCC(C1)N2C
InChIInChI=1S/C17H20F3NO/c1-21-13-4-3-5-14(21)9-11(8-13)15-7-6-12(17(18,19)20)10-16(15)22-2/h6-8,10,13-14H,3-5,9H2,1-2H3
InChIKeyTYYCVGDENBUFCS-UHFFFAOYSA-N
XLogP4.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (CID 171973438) is 3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is COc1cc(C(F)(F)F)ccc1C1=CC2CCCC(C1)N2C.
What is the InChIKey of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is TYYCVGDENBUFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-21-13-4-3-5-14(21)9-11(8-13)15-7-6-12(17(18,19)20)10-16(15)22-2/h6-8,10,13-14H,3-5,9H2,1-2H3.
What are the key properties of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 311.35 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171973438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).