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

• ChemBase ID: 248233
• Molecular Formular: C13H18F2N2
• Molecular Mass: 240.2922264
• Monoisotopic Mass: 240.14380503
• SMILES: N1(C(c2cc(c(cc2)F)F)C(CC1)N)C(C)C
• Canonical SMILES: NC1CCN(C1c1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C13H18F2N2/c1-8(2)17-6-5-12(16)13(17)9-3-4-10(14)11(15)7-9/h3-4,7-8,12-13H,5-6,16H2,1-2H3
• InChIKey: NYTMJOXACKSUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19417851
• PubChem SID: 164304143
• PubChem CID: 64076901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.208525
• LogD (pH = 7.4): 0.40742743
• Log P: 2.1844146
• Molar Refractivity: 64.3875 cm^3
• Polarizability: 24.858114 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%