5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one

C13H20F3NO — CID 112680732

IUPAC5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one
SMILESCN1C2CCC1CC(C(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C13H20F3NO/c1-17-10-4-5-11(17)8-9(7-10)12(18)3-2-6-13(14,15)16/h9-11H,2-8H2,1H3
InChIKeyDKWWSCKJLCTEFB-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.16
Rot. Bonds4

About 5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one

5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one (PubChem CID 112680732) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one
PubChem CID112680732
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one
SMILESCN1C2CCC1CC(C(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C13H20F3NO/c1-17-10-4-5-11(17)8-9(7-10)12(18)3-2-6-13(14,15)16/h9-11H,2-8H2,1H3
InChIKeyDKWWSCKJLCTEFB-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Ethyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propan-1-one
CID 44458623
2,8-Dimethyl-8-azabicyclo[3.2.1]octan-3-one
CID 54521676
8-(3,3-Difluorobutyl)-8-azabicyclo[3.2.1]octan-3-one
CID 126776530
8-(2,2,2-Trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbaldehyde
CID 18356411
2-Methyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 54292616
8-Methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 54471378
2,4-Dimethyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 57195571
(1R,2R,5S)-8-(3-fluoropropyl)-2-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 67209139
5-(4-Ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one
CID 90809670
1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one
CID 122532932
8-(3-Fluoropropyl)-1-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 123895532
(1R,5S)-8-methyl-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-2-one
CID 141999062

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one (CID 112680732) is 5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one is CN1C2CCC1CC(C(=O)CCCC(F)(F)F)C2.
What is the InChIKey of 5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one?
The InChIKey is DKWWSCKJLCTEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-17-10-4-5-11(17)8-9(7-10)12(18)3-2-6-13(14,15)16/h9-11H,2-8H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one?
5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one has a molecular weight of 263.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one is sourced from PubChem (CID 112680732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).