2-(trifluoromethyl)piperidine

• ChemBase ID: 29934
• Molecular Formular: C6H10F3N
• Molecular Mass: 153.1455096
• Monoisotopic Mass: 153.07653399
• SMILES: N1C(CCCC1)C(F)(F)F
• Canonical SMILES: FC(C1CCCCN1)(F)F
• InChI: InChI=1S/C6H10F3N/c7-6(8,9)5-3-1-2-4-10-5/h5,10H,1-4H2
• InChIKey: NAXDEFXCCITWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)piperidine
• IUPAC Traditional name: 2-(trifluoromethyl)piperidine
• Synonyms: (±)-2-(Trifluoromethyl)piperidine; 2-(Trifluoromethyl)piperidine; 2-(Trifluoromethyl)piperidine

Database IDs

• CAS Number: 154630-93-0
• MDL Number: MFCD02663549
• PubChem SID: 160993241
• PubChem CID: 11263608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4361902
• LogD (pH = 7.4): 1.668417
• Log P: 1.672351
• Molar Refractivity: 31.9557 cm^3
• Polarizability: 11.997586 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64°C/182mm
• Flash Point: 27 °C; 27.8°C; 80.6 °F
• Density: 1.126 g/mL at 25 °C
• Refractive Index: n20/D 1.390

Safety Information

• Storage Warning: Flammable/Harmful/Keep Cold; IRRITANT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 10-22-36/37/38-50
• Safety Statements: 26-36/37/39-45-61
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H10F3N

DETAILS

Sigma Aldrich - 729957

Packaging
250 mg in glass bottle