1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one

C12H16F3NO — CID 171938064

IUPAC1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2CCC(C1)N2C)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-7(12(13,14)15)11(17)8-5-9-3-4-10(6-8)16(9)2/h8-10H,1,3-6H2,2H3
InChIKeyNEDOIJAZSZZLFF-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.55
Rot. Bonds2

About 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 171938064) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID171938064
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CC2CCC(C1)N2C)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-7(12(13,14)15)11(17)8-5-9-3-4-10(6-8)16(9)2/h8-10H,1,3-6H2,2H3
InChIKeyNEDOIJAZSZZLFF-UHFFFAOYSA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.55
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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Related Compounds

4,4,4-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-1-one
CID 112680637
5,5,5-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one
CID 112680732
1-(8-Azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938063
Tert-butyl 3-[2-(trifluoromethyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938065
1-(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938074
1-(8-Azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one
CID 171950156
4,5,5-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
CID 171950157
(E)-2-methyl-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]but-2-en-1-one
CID 100997885
Cyclohexen-1-yl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 106652181
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one
CID 112680603
3-Methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
CID 112680638
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylidenepentan-1-one
CID 112680658

Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 171938064) is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1CC2CCC(C1)N2C)C(F)(F)F.
What is the InChIKey of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is NEDOIJAZSZZLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-7(12(13,14)15)11(17)8-5-9-3-4-10(6-8)16(9)2/h8-10H,1,3-6H2,2H3.
What are the key properties of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 247.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 171938064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).