2-(3,3-difluoropyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 815749
• Molecular Formular: C6H12F2N2
• Molecular Mass: 150.1696864
• Monoisotopic Mass: 150.09685483
• SMILES: C(CN1CC(CC1)(F)F)N
• Canonical SMILES: NCCN1CCC(C1)(F)F
• InChI: InChI=1S/C6H12F2N2/c7-6(8)1-3-10(5-6)4-2-9/h1-5,9H2
• InChIKey: LBIOMKUSKYNSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 867008-81-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.790268
• LogD (pH = 7.4): -1.7465421
• Log P: 0.19260655
• Molar Refractivity: 35.0887 cm^3
• Polarizability: 13.611102 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%