4-(aminomethyl)-2-fluoro-N-methyl-N-phenylaniline hydrochloride

• ChemBase ID: 261504
• Molecular Formular: C14H16ClFN2
• Molecular Mass: 266.7416432
• Monoisotopic Mass: 266.09860442
• SMILES: c1(N(c2ccccc2)C)c(cc(cc1)CN)F.Cl
• Canonical SMILES: NCc1ccc(c(c1)F)N(c1ccccc1)C.Cl
• InChI: InChI=1S/C14H15FN2.ClH/c1-17(12-5-3-2-4-6-12)14-8-7-11(10-16)9-13(14)15;/h2-9H,10,16H2,1H3;1H
• InChIKey: NYXYJVAESWFQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2-fluoro-N-methyl-N-phenylaniline hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-2-fluoro-N-methyl-N-phenylaniline hydrochloride
• Synonyms: 4-(aminomethyl)-2-fluoro-N-methyl-N-phenylaniline hydrochloride

Database IDs

• MDL Number: MFCD12912906
• PubChem SID: 164317414
• PubChem CID: 45791816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07433026
• LogD (pH = 7.4): 0.92561555
• Log P: 2.905318
• Molar Refractivity: 68.1307 cm^3
• Polarizability: 25.917389 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.342

Product Information

• Purity: 95%