3-amino-1,1,1-trifluoro-2-(1H-indol-3-yl)propan-2-ol

• ChemBase ID: 281682
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: c1(C(C(F)(F)F)(O)CN)c[nH]c2c1cccc2
• Canonical SMILES: NCC(C(F)(F)F)(c1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)10(17,6-15)8-5-16-9-4-2-1-3-7(8)9/h1-5,16-17H,6,15H2
• InChIKey: ADKNARNQNHGXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluoro-2-(1H-indol-3-yl)propan-2-ol
• IUPAC Traditional name: 3-amino-1,1,1-trifluoro-2-(1H-indol-3-yl)propan-2-ol
• Synonyms: 3-amino-1,1,1-trifluoro-2-(1H-indol-3-yl)propan-2-ol

Database IDs

• MDL Number: MFCD14705896
• PubChem SID: 180667213
• PubChem CID: 47003440

CALCULATED PROPERTIES

• Acid pKa: 10.543199
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.4094651
• LogD (pH = 7.4): 0.003971745
• Log P: 1.1473153
• Molar Refractivity: 56.9201 cm^3
• Polarizability: 22.38632 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.388

Product Information

• Purity: 95%