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

C17H20F3NO — CID 171973439

IUPAC3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCOc1cc(C2=CC3CCCC(C2)N3C)cc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO/c1-21-14-4-3-5-15(21)8-12(7-14)11-6-13(17(18,19)20)10-16(9-11)22-2/h6-7,9-10,14-15H,3-5,8H2,1-2H3
InChIKeySWKKGGXMLMQPSZ-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.35
Rot. Bonds2

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

3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171973439) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171973439
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCOc1cc(C2=CC3CCCC(C2)N3C)cc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO/c1-21-14-4-3-5-15(21)8-12(7-14)11-6-13(17(18,19)20)10-16(9-11)22-2/h6-7,9-10,14-15H,3-5,8H2,1-2H3
InChIKeySWKKGGXMLMQPSZ-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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Related Compounds

9-benzyl-3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171968214
3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973438
3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973574
3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171974952
9-benzyl-7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968241
3-[3-fluoro-4-(trifluoromethoxy)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973454
7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974924
3-(2,6-dimethoxyphenyl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171975182
tert-butyl 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968881
9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965260
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171974636
8-methyl-3-[3-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171975237

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (CID 171973439) is 3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is COc1cc(C2=CC3CCCC(C2)N3C)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is SWKKGGXMLMQPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-21-14-4-3-5-15(21)8-12(7-14)11-6-13(17(18,19)20)10-16(9-11)22-2/h6-7,9-10,14-15H,3-5,8H2,1-2H3.
What are the key properties of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
3-[3-methoxy-5-(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-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171973439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).