(2S,4S)-4-fluoropyrrolidine-2-carbonitrile

• ChemBase ID: 806815
• Molecular Formular: C5H7FN2
• Molecular Mass: 114.1208832
• Monoisotopic Mass: 114.05932645
• SMILES: N1[C@@H](C[C@@H](C1)F)C#N
• Canonical SMILES: F[C@H]1C[C@H](NC1)C#N
• InChI: InChI=1S/C5H7FN2/c6-4-1-5(2-7)8-3-4/h4-5,8H,1,3H2/t4-,5-/m0/s1
• InChIKey: HHFUFGKACHWIAV-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-fluoropyrrolidine-2-carbonitrile
• IUPAC Traditional name: (2S,4S)-4-fluoropyrrolidine-2-carbonitrile
• Synonyms: (2S,4S)-4-FLUORO-PYRROLIDINE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44036052
• LogD (pH = 7.4): -0.29795295
• Log P: -0.2957984
• Molar Refractivity: 26.6694 cm^3
• Polarizability: 10.349203 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%