2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]ethan-1-ol

• ChemBase ID: 799437
• Molecular Formular: C6H11F2NO
• Molecular Mass: 151.1544464
• Monoisotopic Mass: 151.08087042
• SMILES: C(CN1C[C@H]([C@@H](C1)F)F)O
• Canonical SMILES: OCCN1C[C@H]([C@@H](C1)F)F
• InChI: InChI=1S/C6H11F2NO/c7-5-3-9(1-2-10)4-6(5)8/h5-6,10H,1-4H2/t5-,6-/m1/s1
• InChIKey: XICMRVHZYBDMSK-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]ethanol
• Synonyms: (3R,4R)-3,4-Difluoropyrrolidin-1-ylethanol

Database IDs

• CAS Number: 871822-43-4

CALCULATED PROPERTIES

• Acid pKa: 15.592914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7335175
• LogD (pH = 7.4): -0.1651781
• Log P: -0.14994383
• Molar Refractivity: 32.8522 cm^3
• Polarizability: 12.793989 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%