1-(2,4-difluorophenyl)pyrrolidin-3-amine

• ChemBase ID: 271517
• Molecular Formular: C10H12F2N2
• Molecular Mass: 198.2124864
• Monoisotopic Mass: 198.09685483
• SMILES: N1(c2c(cc(cc2)F)F)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1ccc(cc1F)F
• InChI: InChI=1S/C10H12F2N2/c11-7-1-2-10(9(12)5-7)14-4-3-8(13)6-14/h1-2,5,8H,3-4,6,13H2
• InChIKey: SHDSNDAKQXUVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-(2,4-difluorophenyl)pyrrolidin-3-amine
• Synonyms: 1-(2,4-difluorophenyl)pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD11640823
• PubChem SID: 164327427
• PubChem CID: 43315321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4938295
• LogD (pH = 7.4): -0.81685644
• Log P: 1.5179116
• Molar Refractivity: 51.4358 cm^3
• Polarizability: 19.005722 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%