3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene

C16H19F3N2O — CID 171973574

IUPAC3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCOc1ncc(C(F)(F)F)cc1C1=CC2CCCC(C1)N2C
InChIInChI=1S/C16H19F3N2O/c1-21-12-4-3-5-13(21)7-10(6-12)14-8-11(16(17,18)19)9-20-15(14)22-2/h6,8-9,12-13H,3-5,7H2,1-2H3
InChIKeyRXOUHVVHKOHCCI-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.75
Rot. Bonds2

About 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene

3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171973574) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171973574
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCOc1ncc(C(F)(F)F)cc1C1=CC2CCCC(C1)N2C
InChIInChI=1S/C16H19F3N2O/c1-21-12-4-3-5-13(21)7-10(6-12)14-8-11(16(17,18)19)9-20-15(14)22-2/h6,8-9,12-13H,3-5,7H2,1-2H3
InChIKeyRXOUHVVHKOHCCI-UHFFFAOYSA-N
XLogP3.75
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (CID 171973574) is 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is COc1ncc(C(F)(F)F)cc1C1=CC2CCCC(C1)N2C.
What is the InChIKey of 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is RXOUHVVHKOHCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-21-12-4-3-5-13(21)7-10(6-12)14-8-11(16(17,18)19)9-20-15(14)22-2/h6,8-9,12-13H,3-5,7H2,1-2H3.
What are the key properties of 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 312.34 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171973574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).