(2S)-3-[(3,3,3-trifluoropropyl)amino]propane-1,2-diol

• ChemBase ID: 236524
• Molecular Formular: C6H12F3NO2
• Molecular Mass: 187.1601896
• Monoisotopic Mass: 187.08201329
• SMILES: C(CCNC[C@H](O)CO)(F)(F)F
• Canonical SMILES: OC[C@H](CNCCC(F)(F)F)O
• InChI: InChI=1S/C6H12F3NO2/c7-6(8,9)1-2-10-3-5(12)4-11/h5,10-12H,1-4H2/t5-/m0/s1
• InChIKey: XVHRUYSKNBDAKC-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[(3,3,3-trifluoropropyl)amino]propane-1,2-diol
• IUPAC Traditional name: (2S)-3-[(3,3,3-trifluoropropyl)amino]propane-1,2-diol
• Synonyms: (2S)-3-[(3,3,3-trifluoropropyl)amino]propane-1,2-diol

Database IDs

• MDL Number: MFCD18298113
• PubChem SID: 164292434
• PubChem CID: 63226873

CALCULATED PROPERTIES

• Acid pKa: 14.004631
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.4595408
• LogD (pH = 7.4): -1.7706764
• Log P: -0.5442835
• Molar Refractivity: 36.8501 cm^3
• Polarizability: 14.148296 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): -0.286

Product Information

• Purity: 95%