N-[(4-bromophenyl)methyl]-2,4-difluoroaniline hydrochloride

• ChemBase ID: 260915
• Molecular Formular: C13H11BrClF2N
• Molecular Mass: 334.5869464
• Monoisotopic Mass: 332.97314548
• SMILES: c1(cc(ccc1NCc1ccc(Br)cc1)F)F.Cl
• Canonical SMILES: Brc1ccc(cc1)CNc1ccc(cc1F)F.Cl
• InChI: InChI=1S/C13H10BrF2N.ClH/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(15)7-12(13)16;/h1-7,17H,8H2;1H
• InChIKey: CZQYCJJRWZQHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-bromophenyl)methyl]-2,4-difluoroaniline hydrochloride
• IUPAC Traditional name: N-[(4-bromophenyl)methyl]-2,4-difluoroaniline hydrochloride
• Synonyms: N-[(4-bromophenyl)methyl]-2,4-difluoroaniline hydrochloride

Database IDs

• MDL Number: MFCD12197256
• PubChem SID: 164316825
• PubChem CID: 45791654

CALCULATED PROPERTIES

• Acid pKa: 16.460117
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2241993
• LogD (pH = 7.4): 4.224648
• Log P: 4.2246537
• Molar Refractivity: 68.92 cm^3
• Polarizability: 25.113668 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 4.646

Product Information

• Purity: 95%