3-(trifluoromethyl)piperidine

• ChemBase ID: 10322
• Molecular Formular: C6H10F3N
• Molecular Mass: 153.1455096
• Monoisotopic Mass: 153.07653399
• SMILES: C1CNCC(C1)C(F)(F)F
• Canonical SMILES: FC(C1CCCNC1)(F)F
• InChI: InChI=1S/C6H10F3N/c7-6(8,9)5-2-1-3-10-4-5/h5,10H,1-4H2
• InChIKey: JOHFJTBDUSVGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)piperidine
• IUPAC Traditional name: 3-(trifluoromethyl)piperidine
• Synonyms: 3-(Trifluoromethyl)piperidine; 3-(Trifluoromethyl)piperidine; 3-Trifluoromethyl-piperidine; 3-(三氟甲基)哌啶

Database IDs

• CAS Number: 768-31-0
• MDL Number: MFCD02183561
• PubChem SID: 160973629; 24884741
• PubChem CID: 2760776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0088325
• LogD (pH = 7.4): -0.6509864
• Log P: 1.2166419
• Molar Refractivity: 32.0879 cm^3
• Polarizability: 11.997225 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-130°C; 64-65°C/40mm; 74-75 °C/33 mmHg; 74-75°C/33mm
• Flash Point: 28 °C; 28°C; 28°C(83°F); 82.4 °F
• Density: 1.154; 1.154 g/mL at 25 °C; 1.16
• Refractive Index: 1.3930; n20/D 1.393
• Hydrophobicity(logP): 0.863

Safety Information

• Storage Warning: Air Sensitive; Flammable/Harmful/Keep Cold; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 1993; UN2733
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-34; 10-36/37/38
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H314-H318-H226
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C6H10F3N

DETAILS

Sigma Aldrich - 665495

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for synthesis of positive allosteric modulators of metabotropic glutamate receptor subtype 41Reactant for 5-HT7 receptor ligands2