2-(2,6-difluorophenyl)ethan-1-amine

• ChemBase ID: 260043
• Molecular Formular: C8H9F2N
• Molecular Mass: 157.1605664
• Monoisotopic Mass: 157.07030573
• SMILES: c1(c(F)cccc1F)CCN
• Canonical SMILES: NCCc1c(F)cccc1F
• InChI: InChI=1S/C8H9F2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4-5,11H2
• InChIKey: ADHKZSNGELMMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,6-difluorophenyl)ethanamine
• Synonyms: 2-(2,6-difluorophenyl)ethan-1-amine

Database IDs

• CAS Number: 17291-90-6
• MDL Number: MFCD01529881
• PubChem SID: 164315953
• PubChem CID: 3746111

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3182824
• LogD (pH = 7.4): -0.40783286
• Log P: 1.6730794
• Molar Refractivity: 39.7192 cm^3
• Polarizability: 14.829114 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.719

Product Information

• Purity: 95%