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

• ChemBase ID: 245026
• Molecular Formular: C11H14F2N2
• Molecular Mass: 212.2390664
• Monoisotopic Mass: 212.1125049
• SMILES: c1(C2N(CCC2N)C)cc(c(cc1)F)F
• Canonical SMILES: CN1CCC(C1c1ccc(c(c1)F)F)N
• InChI: InChI=1S/C11H14F2N2/c1-15-5-4-10(14)11(15)7-2-3-8(12)9(13)6-7/h2-3,6,10-11H,4-5,14H2,1H3
• InChIKey: SSVHXBQGSQFNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19645148
• PubChem SID: 164300936
• PubChem CID: 64074219

CALCULATED PROPERTIES

• Log P: 1.4110316
• Molar Refractivity: 55.2201 cm^3
• Polarizability: 21.193018 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7282246
• LogD (pH = 7.4): -0.3420277

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.469

Product Information

• Purity: 95%