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

• ChemBase ID: 272557
• Molecular Formular: C11H11F3N2
• Molecular Mass: 228.2136496
• Monoisotopic Mass: 228.08743302
• SMILES: c1(C(C(F)(F)F)CN)c[nH]c2c1cccc2
• Canonical SMILES: NCC(C(F)(F)F)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H11F3N2/c12-11(13,14)9(5-15)8-6-16-10-4-2-1-3-7(8)10/h1-4,6,9,16H,5,15H2
• InChIKey: ROBYHWXPMKUOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09731220
• PubChem SID: 164328467
• PubChem CID: 16784480

CALCULATED PROPERTIES

• Acid pKa: 15.698804
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.9918319
• LogD (pH = 7.4): 0.118958876
• Log P: 2.1487677
• Molar Refractivity: 55.6254 cm^3
• Polarizability: 21.632797 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%