2-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]aniline hydrochloride

• ChemBase ID: 268709
• Molecular Formular: C16H19ClFN
• Molecular Mass: 279.7801632
• Monoisotopic Mass: 279.11900551
• SMILES: N(c1c(ccc(c1)C)F)C(c1ccc(cc1)C)C.Cl
• Canonical SMILES: Cc1ccc(cc1)C(Nc1cc(C)ccc1F)C.Cl
• InChI: InChI=1S/C16H18FN.ClH/c1-11-4-7-14(8-5-11)13(3)18-16-10-12(2)6-9-15(16)17;/h4-10,13,18H,1-3H3;1H
• InChIKey: DTMDXFYXCGZFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]aniline hydrochloride
• IUPAC Traditional name: 2-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]aniline hydrochloride
• Synonyms: 2-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]aniline hydrochloride

Database IDs

• MDL Number: MFCD16817424
• PubChem SID: 164324619
• PubChem CID: 50988118

CALCULATED PROPERTIES

• Acid pKa: 15.736759
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.756258
• LogD (pH = 7.4): 4.7566123
• Log P: 4.7566166
• Molar Refractivity: 75.582 cm^3
• Polarizability: 27.930248 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.841

Product Information

• Purity: 95%