9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C17H20F3NO2 — CID 171952314

IUPAC9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESC=C(C(F)(F)F)C1(O)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C17H20F3NO2/c1-12(17(18,19)20)16(22)7-14-10-23-11-15(8-16)21(14)9-13-5-3-2-4-6-13/h2-6,14-15,22H,1,7-11H2
InChIKeyLLRSSZFDPSBNTC-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.90
Rot. Bonds3

About 9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171952314) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171952314
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESC=C(C(F)(F)F)C1(O)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C17H20F3NO2/c1-12(17(18,19)20)16(22)7-14-10-23-11-15(8-16)21(14)9-13-5-3-2-4-6-13/h2-6,14-15,22H,1,7-11H2
InChIKeyLLRSSZFDPSBNTC-UHFFFAOYSA-N
XLogP2.90
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol with MolForge

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

Launch Full Analysis

Related Compounds

9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952918
9-benzyl-7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964321
9-benzyl-7-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953238
9-benzyl-7-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952771
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958520
9-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952313
9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
9-benzyl-7-(2,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958616
9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957196
9-benzyl-7-(2-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958762
9-benzyl-7-(4-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964690

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171952314) is 9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is C=C(C(F)(F)F)C1(O)CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is LLRSSZFDPSBNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-12(17(18,19)20)16(22)7-14-10-23-11-15(8-16)21(14)9-13-5-3-2-4-6-13/h2-6,14-15,22H,1,7-11H2.
What are the key properties of 9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 327.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171952314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).