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

• ChemBase ID: 813898
• Molecular Formular: C10H13F2N
• Molecular Mass: 185.2137264
• Monoisotopic Mass: 185.10160586
• SMILES: C(C(C)(N)C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)CC(N)(C)C
• InChI: InChI=1S/C10H13F2N/c1-10(2,13)6-7-3-4-8(11)9(12)5-7/h3-5H,6,13H2,1-2H3
• InChIKey: QLPLPEPHQBKUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 868049-95-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.65400654
• LogD (pH = 7.4): -0.24155535
• Log P: 2.370231
• Molar Refractivity: 48.7762 cm^3
• Polarizability: 18.476858 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%