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

• ChemBase ID: 244620
• Molecular Formular: C10H13F2N
• Molecular Mass: 185.2137264
• Monoisotopic Mass: 185.10160586
• SMILES: c1(cc(c(cc1)F)F)C(N)C(C)C
• Canonical SMILES: CC(C(c1ccc(c(c1)F)F)N)C
• InChI: InChI=1S/C10H13F2N/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,10H,13H2,1-2H3
• InChIKey: YDJBORNWZZLRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11148305
• PubChem SID: 164300530
• PubChem CID: 43197562

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30990094
• LogD (pH = 7.4): 0.5346285
• Log P: 2.6884885
• Molar Refractivity: 48.3786 cm^3
• Polarizability: 18.547583 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%