9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one

C16H16F3NO2 — CID 134791872

IUPAC9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO2/c17-16(18,19)11-6-4-10(5-7-11)15(22)20-12-2-1-3-13(20)9-14(21)8-12/h4-7,12-13H,1-3,8-9H2
InChIKeyWASGIFMPWPGWQA-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.43
Rot. Bonds1

About 9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 134791872) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID134791872
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO2/c17-16(18,19)11-6-4-10(5-7-11)15(22)20-12-2-1-3-13(20)9-14(21)8-12/h4-7,12-13H,1-3,8-9H2
InChIKeyWASGIFMPWPGWQA-UHFFFAOYSA-N
XLogP3.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one 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 9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 134791872) is 9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is WASGIFMPWPGWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c17-16(18,19)11-6-4-10(5-7-11)15(22)20-12-2-1-3-13(20)9-14(21)8-12/h4-7,12-13H,1-3,8-9H2.
What are the key properties of 9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 311.30 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 134791872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).