6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one

C9H12F3NO — CID 175406800

IUPAC6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1CN2CCC1CC2CC(F)(F)F
InChIInChI=1S/C9H12F3NO/c10-9(11,12)4-7-3-6-1-2-13(7)5-8(6)14/h6-7H,1-5H2
InChIKeySFFFWXOPRBUYDH-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.60
Rot. Bonds1

About 6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one

6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 175406800) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID175406800
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1CN2CCC1CC2CC(F)(F)F
InChIInChI=1S/C9H12F3NO/c10-9(11,12)4-7-3-6-1-2-13(7)5-8(6)14/h6-7H,1-5H2
InChIKeySFFFWXOPRBUYDH-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-methyl-1-azabicyclo[2.2.2]octan-3-one
CID 93514107
(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-one
CID 93514108
2-Methyl-1-azabicyclo(2.2.2)octan-3-one
CID 12381698
1-(1-Azabicyclo[2.2.2]octan-2-yl)ethan-1-one
CID 45085964
n-Butyl 3-quinuclidinone
CID 68419469
2-(4,4,4-Trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
CID 163477890
2-(4,4-Difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
CID 163504003
2-(Trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 165145319
6-(Trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 165145390
2-(4,4-Difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one
CID 167650201
ethane;1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone
CID 168976150
1-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]ethanone
CID 168976151

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 175406800) is 6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one is O=C1CN2CCC1CC2CC(F)(F)F.
What is the InChIKey of 6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is SFFFWXOPRBUYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c10-9(11,12)4-7-3-6-1-2-13(7)5-8(6)14/h6-7H,1-5H2.
What are the key properties of 6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one?
6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 207.19 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 175406800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).