2-(2-amino-5-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase ID: 96282
• Molecular Formular: C10H9F6NO
• Molecular Mass: 273.1749792
• Monoisotopic Mass: 273.05883323
• SMILES: Nc1ccc(cc1C(C(F)(F)F)(C(F)(F)F)O)C
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1cc(C)ccc1N
• InChI: InChI=1S/C10H9F6NO/c1-5-2-3-7(17)6(4-5)8(18,9(11,12)13)10(14,15)16/h2-4,18H,17H2,1H3
• InChIKey: HNKHGSNMOSFCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: 2-(2-amino-5-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• Synonyms: 2-(1,1,1,3,3,3-Hexafluoroprop-2-yl)-4-methylaniline; 4-Amino-3-(1,1,1,3,3,3-hexafluoroprop-2-yl)toluene; 2-(2-Amino-5-methylphenyl)-1,1,1,3,3,3-hexafluoro-2-propanol

Database IDs

• MDL Number: MFCD01234079
• PubChem SID: 162082931
• PubChem CID: 320085

CALCULATED PROPERTIES

• Acid pKa: 7.4164963
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7775838
• LogD (pH = 7.4): 2.491639
• Log P: 2.7841198
• Molar Refractivity: 53.0755 cm^3
• Polarizability: 18.54977 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true