2-[4-(trifluoromethyl)piperidin-1-yl]acetic acid hydrochloride

• ChemBase ID: 246410
• Molecular Formular: C8H13ClF3NO2
• Molecular Mass: 247.6425296
• Monoisotopic Mass: 247.058691
• SMILES: C(C1CCN(CC(=O)O)CC1)(F)(F)F.Cl
• Canonical SMILES: OC(=O)CN1CCC(CC1)C(F)(F)F.Cl
• InChI: InChI=1S/C8H12F3NO2.ClH/c9-8(10,11)6-1-3-12(4-2-6)5-7(13)14;/h6H,1-5H2,(H,13,14);1H
• InChIKey: JKDPZUMILKHNAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)piperidin-1-yl]acetic acid hydrochloride
• IUPAC Traditional name: [4-(trifluoromethyl)piperidin-1-yl]acetic acid hydrochloride
• Synonyms: 2-[4-(trifluoromethyl)piperidin-1-yl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD23144300
• PubChem SID: 164302320
• PubChem CID: 71757984

CALCULATED PROPERTIES

• Acid pKa: 1.3732419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.644558
• LogD (pH = 7.4): -1.658302
• Log P: -1.6444936
• Molar Refractivity: 43.6212 cm^3
• Polarizability: 16.35273 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -1.202

Product Information

• Purity: 95%