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

• ChemBase ID: 42130
• Molecular Formular: C11H14F3NO
• Molecular Mass: 233.2301696
• Monoisotopic Mass: 233.10274873
• SMILES: c1cccc(c1)CCNCC(O)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CNCCc1ccccc1
• InChI: InChI=1S/C11H14F3NO/c12-11(13,14)10(16)8-15-7-6-9-4-2-1-3-5-9/h1-5,10,15-16H,6-8H2
• InChIKey: MLJRBCBVNZITOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-[(2-phenylethyl)amino]propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-[(2-phenylethyl)amino]propan-2-ol
• Synonyms: 1,1,1-Trifluoro-3-(phenethylamino)-2-propanol; 3-Phenethylamino-1,1,1-trifluoropropan-2-ol

Database IDs

• CAS Number: 400878-20-8
• MDL Number: MFCD03001278
• PubChem SID: 162046893
• PubChem CID: 2783061

CALCULATED PROPERTIES

• Acid pKa: 11.100754
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7529251
• LogD (pH = 7.4): 0.8649289
• Log P: 2.1450171
• Molar Refractivity: 55.4736 cm^3
• Polarizability: 20.865568 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%