3-[(2,2,2-trifluoroethyl)amino]propan-1-ol

• ChemBase ID: 270280
• Molecular Formular: C5H10F3NO
• Molecular Mass: 157.1342096
• Monoisotopic Mass: 157.07144861
• SMILES: C(F)(F)(F)CNCCCO
• Canonical SMILES: OCCCNCC(F)(F)F
• InChI: InChI=1S/C5H10F3NO/c6-5(7,8)4-9-2-1-3-10/h9-10H,1-4H2
• InChIKey: ABNOVCYQWFZTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2,2-trifluoroethyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(2,2,2-trifluoroethyl)amino]propan-1-ol
• Synonyms: 3-[(2,2,2-trifluoroethyl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD12179429
• PubChem SID: 164326190
• PubChem CID: 43393584

CALCULATED PROPERTIES

• Acid pKa: 15.933831
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.016513648
• LogD (pH = 7.4): 0.12985021
• Log P: 0.13207549
• Molar Refractivity: 31.3012 cm^3
• Polarizability: 11.63848 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.104

Product Information

• Purity: 95%