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

• ChemBase ID: 42387
• Molecular Formular: C11H11F6NO
• Molecular Mass: 287.2015592
• Monoisotopic Mass: 287.0744833
• SMILES: C(O)(CNCc1c(cccc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CNCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H11F6NO/c12-10(13,14)8-4-2-1-3-7(8)5-18-6-9(19)11(15,16)17/h1-4,9,18-19H,5-6H2
• InChIKey: CBPHMWQVYCPSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 453557-79-4
• MDL Number: MFCD01871716
• PubChem SID: 162047150
• PubChem CID: 2783073

CALCULATED PROPERTIES

• Acid pKa: 11.072731
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20974505
• LogD (pH = 7.4): 1.9416457
• Log P: 2.7342045
• Molar Refractivity: 56.6923 cm^3
• Polarizability: 20.670258 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

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

Product Information

• Purity: >95%