2-[(2,2,2-trifluoroethyl)amino]ethan-1-ol

• ChemBase ID: 257230
• Molecular Formular: C4H8F3NO
• Molecular Mass: 143.1076296
• Monoisotopic Mass: 143.05579854
• SMILES: C(F)(F)(F)CNCCO
• Canonical SMILES: OCCNCC(F)(F)F
• InChI: InChI=1S/C4H8F3NO/c5-4(6,7)3-8-1-2-9/h8-9H,1-3H2
• InChIKey: RYMMYJLSBIHSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,2-trifluoroethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2,2,2-trifluoroethyl)amino]ethanol
• Synonyms: 2-[(2,2,2-trifluoroethyl)amino]ethanol

Database IDs

• CAS Number: 371-99-3
• MDL Number: MFCD10697861
• PubChem SID: 164313140
• PubChem CID: 14513794

CALCULATED PROPERTIES

• Acid pKa: 15.601743
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.012185454
• LogD (pH = 7.4): 0.07094589
• Log P: 0.07211576
• Molar Refractivity: 26.4358 cm^3
• Polarizability: 9.886879 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.297

Product Information

• Purity: 95%; 98%