1,1,1-trifluoro-3-({[3-(trifluoromethyl)phenyl]methyl}amino)propan-2-ol

• ChemBase ID: 42133
• Molecular Formular: C11H11F6NO
• Molecular Mass: 287.2015592
• Monoisotopic Mass: 287.0744833
• SMILES: c1(cccc(c1)CNCC(O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11F6NO/c12-10(13,14)8-3-1-2-7(4-8)5-18-6-9(19)11(15,16)17/h1-4,9,18-19H,5-6H2
• InChIKey: QPKSEDWUCQTKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-({[3-(trifluoromethyl)phenyl]methyl}amino)propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-({[3-(trifluoromethyl)phenyl]methyl}amino)propan-2-ol
• Synonyms: 1,1,1-Trifluoro-3-{[3-(trifluoromethyl)benzyl]-amino}-2-propanol; 1,1,1-trifluoro-3-{[3-(trifluoromethyl)benzyl]amino}-2-propanol; N-(2-Hydroxy-3,3,3-trifluoropropyl)-3-(trifluoromethyl)benzylamine; 1,1,1-trifluoro-3-{[3-(trifluoromethyl)benzyl]amino}-2-propanol

Database IDs

• MDL Number: MFCD01871640
• PubChem SID: 162046896
• PubChem CID: 3705529

CALCULATED PROPERTIES

• Acid pKa: 11.072891
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20486732
• LogD (pH = 7.4): 1.9365755
• Log P: 2.7342045
• Molar Refractivity: 56.6923 cm^3
• Polarizability: 20.67025 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C; 65-67°C

Safety Information

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

Product Information

• Purity: >95%