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

• ChemBase ID: 281684
• Molecular Formular: C8H11F3N2O
• Molecular Mass: 208.1809496
• Monoisotopic Mass: 208.08234764
• SMILES: c1(C(C(F)(F)F)(O)CN)cn(cc1)C
• Canonical SMILES: NCC(C(F)(F)F)(c1ccn(c1)C)O
• InChI: InChI=1S/C8H11F3N2O/c1-13-3-2-6(4-13)7(14,5-12)8(9,10)11/h2-4,14H,5,12H2,1H3
• InChIKey: FMIJGJPKKYINBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705898
• PubChem SID: 180667215
• PubChem CID: 47003442

CALCULATED PROPERTIES

• Acid pKa: 10.509226
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2130108
• LogD (pH = 7.4): -0.8167025
• Log P: 0.30496177
• Molar Refractivity: 45.4891 cm^3
• Polarizability: 16.892157 Å^3
• Polar Surface Area: 51.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.47

Product Information

• Purity: 95%