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

• ChemBase ID: 281683
• Molecular Formular: C7H9F3N2O
• Molecular Mass: 194.1543696
• Monoisotopic Mass: 194.06669758
• SMILES: C(C(F)(F)F)(c1c[nH]cc1)(O)CN
• Canonical SMILES: NCC(C(F)(F)F)(c1c[nH]cc1)O
• InChI: InChI=1S/C7H9F3N2O/c8-7(9,10)6(13,4-11)5-1-2-12-3-5/h1-3,12-13H,4,11H2
• InChIKey: IZBJXAQMSZIKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705897
• PubChem SID: 180667214
• PubChem CID: 47003441

CALCULATED PROPERTIES

• Acid pKa: 10.515536
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.4376543
• LogD (pH = 7.4): -1.0430137
• Log P: 0.08510451
• Molar Refractivity: 40.5924 cm^3
• Polarizability: 15.177157 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0040

Product Information

• Purity: 95%