4-(trifluoromethyl)piperidine hydrochloride

• ChemBase ID: 10405
• Molecular Formular: C6H11ClF3N
• Molecular Mass: 189.6064496
• Monoisotopic Mass: 189.0532117
• SMILES: C1NCCC(C1)C(F)(F)F.Cl
• Canonical SMILES: FC(C1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C6H10F3N.ClH/c7-6(8,9)5-1-3-10-4-2-5;/h5,10H,1-4H2;1H
• InChIKey: KMUKXPQVPQUCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(trifluoromethyl)piperidine hydrochloride
• Synonyms: 4-(Trifluoromethyl)piperidine hydrochloride; 4-(Trifluoromethyl)piperidine hydrochloride; 4-(三氟甲基)哌啶 盐酸盐

Database IDs

• CAS Number: 155849-49-3
• MDL Number: MFCD04971993
• PubChem SID: 24884743; 160973712
• PubChem CID: 16218160

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0091267
• LogD (pH = 7.4): -1.5355216
• Log P: 1.221801
• Molar Refractivity: 32.2419 cm^3
• Polarizability: 11.997211 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 155-156°C; 155-159 °C; 160(dec.)°C
• Hydrophobicity(logP): 0.863

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H10F3N · HCl

DETAILS

Sigma Aldrich - 665509

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactnat for:
• C,N-cross coupling reactions1
• Synthesis of dopamine D3 receptor antagonists2