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

• ChemBase ID: 799442
• Molecular Formular: C6H12F2N2
• Molecular Mass: 150.1696864
• Monoisotopic Mass: 150.09685483
• SMILES: C(CN1C[C@H]([C@@H](C1)F)F)N
• Canonical SMILES: NCCN1C[C@H]([C@@H](C1)F)F
• InChI: InChI=1S/C6H12F2N2/c7-5-3-10(2-1-9)4-6(5)8/h5-6H,1-4,9H2/t5-,6-/m1/s1
• InChIKey: WILLGJVEEBGWJD-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]ethanamine
• Synonyms: 2-((3R,4R)-3,4-difluoropyrrolidin-1-yl)ethanamine

Database IDs

• CAS Number: 1260592-78-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2448056
• LogD (pH = 7.4): -2.196124
• Log P: -0.25682563
• Molar Refractivity: 34.5097 cm^3
• Polarizability: 13.604651 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%