3,3,3-trifluoro-2-(piperidin-2-ylmethyl)propanoic acid

• ChemBase ID: 97491
• Molecular Formular: C9H14F3NO2
• Molecular Mass: 225.2081696
• Monoisotopic Mass: 225.09766335
• SMILES: N1CCCCC1CC(C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)CC1CCCCN1
• InChI: InChI=1S/C9H14F3NO2/c10-9(11,12)7(8(14)15)5-6-3-1-2-4-13-6/h6-7,13H,1-5H2,(H,14,15)
• InChIKey: PQIQQLVQNDTREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(piperidin-2-ylmethyl)propanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-(piperidin-2-ylmethyl)propanoic acid
• Synonyms: 3,3,3-Trifluoro-3-[(2-piperidinyl)methyl]propionic acid; 2-(Piperidin-2-ylmethyl)-3,3,3-trifluoropropanoic acid; 3,3,3-三氟-3-[(2-哌啶)甲基]丙酸

Database IDs

• CAS Number: 480438-80-0
• MDL Number: MFCD03427205
• PubChem SID: 24879818; 162084098
• PubChem CID: 4323662

CALCULATED PROPERTIES

• Acid pKa: 3.8604069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8512559
• LogD (pH = 7.4): -0.84343255
• Log P: -0.84344786
• Molar Refractivity: 47.5516 cm^3
• Polarizability: 18.132719 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-137 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Empirical Formula (Hill Notation): C9H14F3NO2

DETAILS

Sigma Aldrich - 559369

Packaging
1 g in glass bottle