1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one

C12H16F3NO — CID 171950156

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one
SMILESO=C(CCC(F)=C(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C12H16F3NO/c13-10(12(14)15)3-4-11(17)7-5-8-1-2-9(6-7)16-8/h7-9,16H,1-6H2
InChIKeyMLAITDNBOXQTRE-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.94
Rot. Bonds4

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one

1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one (PubChem CID 171950156) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one
PubChem CID171950156
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one
SMILESO=C(CCC(F)=C(F)F)C1CC2CCC(C1)N2
InChIInChI=1S/C12H16F3NO/c13-10(12(14)15)3-4-11(17)7-5-8-1-2-9(6-7)16-8/h7-9,16H,1-6H2
InChIKeyMLAITDNBOXQTRE-UHFFFAOYSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(Trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 145864828
(+/-)-(1S,5S,6R)-6-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 145996570
1-(2,2,2-Trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 18356410
6-(2,2,2-Trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 91008321
1-(8-Azabicyclo[3.2.1]octan-3-yl)-6,6,6-trifluorohexan-2-one
CID 113540358
1-(8-Azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one
CID 116588424
1-(8-Azabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one
CID 171938013
1-(8-Azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938063
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938064
1-(8-Azabicyclo[3.2.1]octan-3-yl)-5-fluoropentan-1-one
CID 171938693
1-(8-Azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-1-one
CID 171950132
4,5,5-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
CID 171950157

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one (CID 171950156) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one is O=C(CCC(F)=C(F)F)C1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one?
The InChIKey is MLAITDNBOXQTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c13-10(12(14)15)3-4-11(17)7-5-8-1-2-9(6-7)16-8/h7-9,16H,1-6H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one?
1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one has a molecular weight of 247.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one is sourced from PubChem (CID 171950156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).