3-amino-3-[4-(trifluoromethyl)phenyl]propan-1-ol

• ChemBase ID: 800270
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(CC(c1ccc(cc1)C(F)(F)F)N)O
• Canonical SMILES: OCCC(c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C10H12F3NO/c11-10(12,13)8-3-1-7(2-4-8)9(14)5-6-15/h1-4,9,15H,5-6,14H2
• InChIKey: MPKKRINVDNIFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(trifluoromethyl)phenyl]propan-1-ol
• IUPAC Traditional name: 3-amino-3-[4-(trifluoromethyl)phenyl]propan-1-ol
• Synonyms: 3-Amino-3-(4-trifluoromethyl-phenyl)-propan-1-ol

Database IDs

• CAS Number: 787615-24-1

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -1.5645012
• LogD (pH = 7.4): -0.5099826
• Log P: 1.4064876
• Molar Refractivity: 51.333 cm^3
• Polarizability: 19.107183 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.912958
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 97%