1-(prop-2-yn-1-yl)-4-(trifluoromethyl)piperidine

• ChemBase ID: 44508
• Molecular Formular: C9H12F3N
• Molecular Mass: 191.1934896
• Monoisotopic Mass: 191.09218405
• SMILES: C1CN(CCC1C(F)(F)F)CC#C
• Canonical SMILES: C#CCN1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C9H12F3N/c1-2-5-13-6-3-8(4-7-13)9(10,11)12/h1,8H,3-7H2
• InChIKey: ONRYAOYLQQJFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)-4-(trifluoromethyl)piperidine
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)-4-(trifluoromethyl)piperidine
• Synonyms: 1-(2-Propynyl)-4-(trifluoromethyl)piperidine; 1-Prop-2-ynyl-4-(trifluoromethyl)piperidine

Database IDs

• MDL Number: MFCD09865025
• PubChem SID: 162049271
• PubChem CID: 22147965

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.07499784
• LogD (pH = 7.4): 1.525116
• Log P: 1.8329321
• Molar Refractivity: 45.1168 cm^3
• Polarizability: 16.318583 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%