1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one

C12H16F3NO2 — CID 171938083

IUPAC1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2COCC(C1)N2C)C(F)(F)F
InChIInChI=1S/C12H16F3NO2/c1-7(12(13,14)15)11(17)8-3-9-5-18-6-10(4-8)16(9)2/h8-10H,1,3-6H2,2H3
InChIKeyBHDFVJBYQGRPMW-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.78
Rot. Bonds2

About 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one

1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 171938083) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID171938083
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2COCC(C1)N2C)C(F)(F)F
InChIInChI=1S/C12H16F3NO2/c1-7(12(13,14)15)11(17)8-3-9-5-18-6-10(4-8)16(9)2/h8-10H,1,3-6H2,2H3
InChIKeyBHDFVJBYQGRPMW-UHFFFAOYSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-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 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 171938083) is 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1CC2COCC(C1)N2C)C(F)(F)F.
What is the InChIKey of 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is BHDFVJBYQGRPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-7(12(13,14)15)11(17)8-3-9-5-18-6-10(4-8)16(9)2/h8-10H,1,3-6H2,2H3.
What are the key properties of 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 263.26 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 171938083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).