3-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)propan-2-ol

• ChemBase ID: 281685
• Molecular Formular: C8H10F3NO2
• Molecular Mass: 209.1657096
• Monoisotopic Mass: 209.06636323
• SMILES: C(c1oc(cc1)C)(C(F)(F)F)(O)CN
• Canonical SMILES: NCC(C(F)(F)F)(c1ccc(o1)C)O
• InChI: InChI=1S/C8H10F3NO2/c1-5-2-3-6(14-5)7(13,4-12)8(9,10)11/h2-3,13H,4,12H2,1H3
• InChIKey: AGIOFBJGVWUOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)propan-2-ol
• IUPAC Traditional name: 3-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)propan-2-ol
• Synonyms: 3-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)propan-2-ol

Database IDs

• MDL Number: MFCD14705899
• PubChem SID: 180667216
• PubChem CID: 47003443

CALCULATED PROPERTIES

• Acid pKa: 8.040353
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1698904
• LogD (pH = 7.4): -0.7014993
• Log P: -0.05708772
• Molar Refractivity: 43.3742 cm^3
• Polarizability: 16.17144 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.073

Product Information

• Purity: 95%