2-(4-fluoro-3-methylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 247446
• Molecular Formular: C9H13ClFN
• Molecular Mass: 189.6576232
• Monoisotopic Mass: 189.07205532
• SMILES: c1(c(ccc(c1)CCN)F)C.Cl
• Canonical SMILES: NCCc1ccc(c(c1)C)F.Cl
• InChI: InChI=1S/C9H12FN.ClH/c1-7-6-8(4-5-11)2-3-9(7)10;/h2-3,6H,4-5,11H2,1H3;1H
• InChIKey: NYNJPLSUFZPVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303356
• PubChem CID: 71758225

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9666065
• LogD (pH = 7.4): -0.26932636
• Log P: 2.0437987
• Molar Refractivity: 44.544 cm^3
• Polarizability: 16.872337 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.075

Product Information

• Purity: 95%