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

• ChemBase ID: 167430
• Molecular Formular: C8H9F2N
• Molecular Mass: 157.1605664
• Monoisotopic Mass: 157.07030573
• SMILES: c1(cc(ccc1C(N)C)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(N)C
• InChI: InChI=1S/C8H9F2N/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3
• InChIKey: VBPKWFKAYDHOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(2,4-difluorophenyl)ethanamine
• Synonyms: 1-(2,4-difluorophenyl)ethanamine; 2,4-Difluoro-α-methylbenzenemethanamine; 1-(2',4'-Difluorophenyl)ethylamine

Database IDs

• CAS Number: 603951-43-5
• MDL Number: MFCD04116332
• PubChem SID: 162261563
• PubChem CID: 4986250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1450577
• LogD (pH = 7.4): 0.031578
• Log P: 1.8009932
• Molar Refractivity: 39.383 cm^3
• Polarizability: 14.895008 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - D445865

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