1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one

C12H18F3NO — CID 116588424

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one
SMILESO=C(CCC(F)(F)F)CC1CC2CCC(C1)N2
InChIInChI=1S/C12H18F3NO/c13-12(14,15)4-3-11(17)7-8-5-9-1-2-10(6-8)16-9/h8-10,16H,1-7H2
InChIKeyBWXZHUHWFGDMCY-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.82
Rot. Bonds4

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one

1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one (PubChem CID 116588424) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one
PubChem CID116588424
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one
SMILESO=C(CCC(F)(F)F)CC1CC2CCC(C1)N2
InChIInChI=1S/C12H18F3NO/c13-12(14,15)4-3-11(17)7-8-5-9-1-2-10(6-8)16-9/h8-10,16H,1-7H2
InChIKeyBWXZHUHWFGDMCY-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-8-azabicyclo[3.2.1]octan-3-one hydrochloride
CID 126836149
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
2,4-Dimethyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 57195571
4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one
CID 58278673
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 79607932
2-Methyl-8-azabicyclo[3.2.1]octan-3-one
CID 88987015
6-(2,2,2-Trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 91008321
8-Azabicyclo[3.2.1]octane-1-carbonyl fluoride
CID 140985488
3-[(3R,5S)-5-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-one
CID 148474914
1-[6-(Difluoromethyl)piperidin-3-yl]-2,2-dimethylpropan-1-one
CID 176833053

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one (CID 116588424) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one is O=C(CCC(F)(F)F)CC1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one?
The InChIKey is BWXZHUHWFGDMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c13-12(14,15)4-3-11(17)7-8-5-9-1-2-10(6-8)16-9/h8-10,16H,1-7H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one?
1-(8-azabicyclo[3.2.1]octan-3-yl)-5,5,5-trifluoropentan-2-one has a molecular weight of 249.28 g/mol, XLogP of 2.82, 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)-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 116588424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).