1-(2,4-difluorophenyl)-2-methylpropan-1-amine

• ChemBase ID: 237773
• Molecular Formular: C10H13F2N
• Molecular Mass: 185.2137264
• Monoisotopic Mass: 185.10160586
• SMILES: c1(c(cc(cc1)F)F)C(N)C(C)C
• Canonical SMILES: CC(C(c1ccc(cc1F)F)N)C
• InChI: InChI=1S/C10H13F2N/c1-6(2)10(13)8-4-3-7(11)5-9(8)12/h3-6,10H,13H2,1-2H3
• InChIKey: LGCSZOFAQLXAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11148450
• PubChem SID: 164293683
• PubChem CID: 43197758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.27755022
• LogD (pH = 7.4): 0.80482686
• Log P: 2.6884885
• Molar Refractivity: 48.3786 cm^3
• Polarizability: 18.549545 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.617

Product Information

• Purity: 95%