3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene

C17H21F2NO — CID 171973802

IUPAC3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(Cc3cccc(OC(F)F)c3)CC1CCC2
InChIInChI=1S/C17H21F2NO/c1-20-14-5-3-6-15(20)10-13(9-14)8-12-4-2-7-16(11-12)21-17(18)19/h2,4,7,9,11,14-15,17H,3,5-6,8,10H2,1H3
InChIKeyBRLRXJAMSVEHOY-UHFFFAOYSA-N
MW293.36 g/mol
LogP4.01
Rot. Bonds4

About 3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene

3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171973802) has the molecular formula C17H21F2NO and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171973802
Molecular FormulaC17H21F2NO
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
SMILESCN1C2C=C(Cc3cccc(OC(F)F)c3)CC1CCC2
InChIInChI=1S/C17H21F2NO/c1-20-14-5-3-6-15(20)10-13(9-14)8-12-4-2-7-16(11-12)21-17(18)19/h2,4,7,9,11,14-15,17H,3,5-6,8,10H2,1H3
InChIKeyBRLRXJAMSVEHOY-UHFFFAOYSA-N
XLogP4.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene (CID 171973802) is 3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is CN1C2C=C(Cc3cccc(OC(F)F)c3)CC1CCC2.
What is the InChIKey of 3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is BRLRXJAMSVEHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO/c1-20-14-5-3-6-15(20)10-13(9-14)8-12-4-2-7-16(11-12)21-17(18)19/h2,4,7,9,11,14-15,17H,3,5-6,8,10H2,1H3.
What are the key properties of 3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene?
3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 293.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethoxy)phenyl]methyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171973802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).