1-(4-fluoro-3-methylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 235895
• Molecular Formular: C9H13ClFN
• Molecular Mass: 189.6576232
• Monoisotopic Mass: 189.07205532
• SMILES: c1c(ccc(c1C)F)C(N)C.Cl
• Canonical SMILES: CC(c1ccc(c(c1)C)F)N.Cl
• InChI: InChI=1S/C9H12FN.ClH/c1-6-5-8(7(2)11)3-4-9(6)10;/h3-5,7H,11H2,1-2H3;1H
• InChIKey: HZEFSEOLAJTAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-3-methylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-fluoro-3-methylphenyl)ethanamine hydrochloride
• Synonyms: 1-(4-fluoro-3-methylphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22196465
• PubChem SID: 164291805
• PubChem CID: 53395651

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.83380365
• LogD (pH = 7.4): -0.06990047
• Log P: 2.1717126
• Molar Refractivity: 44.2078 cm^3
• Polarizability: 16.946316 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%