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

C13H18F3NO — CID 171938074

IUPAC1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2CCCC(C1)N2C)C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-8(13(14,15)16)12(18)9-6-10-4-3-5-11(7-9)17(10)2/h9-11H,1,3-7H2,2H3
InChIKeyAAMCVBZHYUHYMU-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.94
Rot. Bonds2

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

1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 171938074) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID171938074
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2CCCC(C1)N2C)C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-8(13(14,15)16)12(18)9-6-10-4-3-5-11(7-9)17(10)2/h9-11H,1,3-7H2,2H3
InChIKeyAAMCVBZHYUHYMU-UHFFFAOYSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 171938074) is 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1CC2CCCC(C1)N2C)C(F)(F)F.
What is the InChIKey of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is AAMCVBZHYUHYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-8(13(14,15)16)12(18)9-6-10-4-3-5-11(7-9)17(10)2/h9-11H,1,3-7H2,2H3.
What are the key properties of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 261.29 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 171938074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).