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

C17H19F4N — CID 171973554

IUPAC3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(Cc3ccc(F)c(C(F)(F)F)c3)CC1CCC2
InChIInChI=1S/C17H19F4N/c1-22-13-3-2-4-14(22)9-12(8-13)7-11-5-6-16(18)15(10-11)17(19,20)21/h5-6,8,10,13-14H,2-4,7,9H2,1H3
InChIKeyXJIPYCNZXOKAQO-UHFFFAOYSA-N
MW313.34 g/mol
LogP4.57
Rot. Bonds2

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

3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171973554) has the molecular formula C17H19F4N and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171973554
Molecular FormulaC17H19F4N
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(Cc3ccc(F)c(C(F)(F)F)c3)CC1CCC2
InChIInChI=1S/C17H19F4N/c1-22-13-3-2-4-14(22)9-12(8-13)7-11-5-6-16(18)15(10-11)17(19,20)21/h5-6,8,10,13-14H,2-4,7,9H2,1H3
InChIKeyXJIPYCNZXOKAQO-UHFFFAOYSA-N
XLogP4.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (CID 171973554) is 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is CN1C2C=C(Cc3ccc(F)c(C(F)(F)F)c3)CC1CCC2.
What is the InChIKey of 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is XJIPYCNZXOKAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N/c1-22-13-3-2-4-14(22)9-12(8-13)7-11-5-6-16(18)15(10-11)17(19,20)21/h5-6,8,10,13-14H,2-4,7,9H2,1H3.
What are the key properties of 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 313.34 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171973554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).