2-(3,4-difluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 242451
• Molecular Formular: C8H10ClF2N
• Molecular Mass: 193.6215064
• Monoisotopic Mass: 193.04698345
• SMILES: c1(c(ccc(c1)CCN)F)F.Cl
• Canonical SMILES: NCCc1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C8H9F2N.ClH/c9-7-2-1-6(3-4-11)5-8(7)10;/h1-2,5H,3-4,11H2;1H
• InChIKey: UTNHFYIEDYWAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21092106
• PubChem SID: 164298361
• PubChem CID: 66523804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3349686
• LogD (pH = 7.4): -0.60417795
• Log P: 1.6730794
• Molar Refractivity: 39.7192 cm^3
• Polarizability: 14.824075 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%