1-(3-(Trifluoromethyl)pyridin-2-YL)piperidin-4-one
Basic information
- CAS
801306-55-8- Standard SMILES
O=C1CCN(c2ncccc2C(F)(F)F)CC1- InChIKey
MTKRSQNGRLYWCQ-UHFFFAOYSA-N- Molecular formula
- C11H11F3N2O
- Average molar mass
- 244.21 g/mol
- Monoisotopic mass
- 244.08234746
Names & identifiers
- Preferred name
- 1-(3-(Trifluoromethyl)pyridin-2-YL)piperidin-4-one
- IUPAC
- 1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-one
- English name
- 1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-one
- Molecular formula
- C11H11F3N2O
- Molecular weight
- 244.21
Names & synonyms
1-(3-(TRIFLUOROMETHYL)PYRIDIN-2-YL)PIPERIDIN-4-ONE801306-55-81-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-oneMFCD099276141-[3-(trifluoromethyl)-2-pyridinyl]-4-Piperidinone1-[3-(Trifluoromethyl)-2-pyridyl]piperidin-4-oneSCHEMBL1369593DTXSID30619826AKOS000167954DS-13617DB-075656CS-0018714
Show more names
4-Piperidinone, 1-[3-(trifluoromethyl)-2-pyridinyl]-
Database identifiers
- CAS
801306-55-8- PubChem CID
- 21904751
- DTXSID
DTXSID30619826
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 33.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Boiling point
- 343.7 · 343.7±42.0 °C(Predicted)
- Density
- 1.32 · 1.320±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 5.68 · 5.68±0.29(Predicted)
- form
- solid
- InChI
- 1S/C11H11F3N2O/c12-11(13,14)9-2-1-5-15-10(9)16-6-3-8(17)4-7-16/h1-2,5H,3-4,6-7H2
- InChIKey
- MTKRSQNGRLYWCQ-UHFFFAOYSA-N
- SMILES
- FC(F)(F)C1=C(N=CC=C1)N(CC2)CCC2=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P330+P331+P310
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P330+P331+P310
Related reactions
5 records
Compound notes
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