[1-(2,2-difluoroethyl)pyrrolidin-2-yl]methanamine

• ChemBase ID: 269861
• Molecular Formular: C7H14F2N2
• Molecular Mass: 164.1962664
• Monoisotopic Mass: 164.1125049
• SMILES: N1(CC(F)F)C(CN)CCC1
• Canonical SMILES: NCC1CCCN1CC(F)F
• InChI: InChI=1S/C7H14F2N2/c8-7(9)5-11-3-1-2-6(11)4-10/h6-7H,1-5,10H2
• InChIKey: PVHIMJVJXKEYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,2-difluoroethyl)pyrrolidin-2-yl]methanamine
• IUPAC Traditional name: [1-(2,2-difluoroethyl)pyrrolidin-2-yl]methanamine
• Synonyms: [1-(2,2-difluoroethyl)pyrrolidin-2-yl]methanamine

Database IDs

• MDL Number: MFCD12807588
• PubChem SID: 164325771
• PubChem CID: 50989760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6839612
• LogD (pH = 7.4): -1.6336913
• Log P: 0.32508594
• Molar Refractivity: 39.7095 cm^3
• Polarizability: 15.423848 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.758

Product Information

• Purity: 95%