2-amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol

• ChemBase ID: 270007
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(c1cc(C(N)(CO)C)ccc1)(F)(F)F
• Canonical SMILES: OCC(c1cccc(c1)C(F)(F)F)(N)C
• InChI: InChI=1S/C10H12F3NO/c1-9(14,6-15)7-3-2-4-8(5-7)10(11,12)13/h2-5,15H,6,14H2,1H3
• InChIKey: PSTGWKXZTJABFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol
• IUPAC Traditional name: 2-amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol
• Synonyms: 2-amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol

Database IDs

• MDL Number: MFCD12781980
• PubChem SID: 164325917
• PubChem CID: 50987515

CALCULATED PROPERTIES

• Acid pKa: 14.682953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3344166
• LogD (pH = 7.4): -0.22838958
• Log P: 1.6271044
• Molar Refractivity: 51.1058 cm^3
• Polarizability: 19.106504 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%