4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline

• ChemBase ID: 246131
• Molecular Formular: C14H11BrF3N
• Molecular Mass: 330.1430496
• Monoisotopic Mass: 329.00269602
• SMILES: C(c1ccc(CNc2ccc(Br)cc2)cc1)(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H11BrF3N/c15-12-5-7-13(8-6-12)19-9-10-1-3-11(4-2-10)14(16,17)18/h1-8,19H,9H2
• InChIKey: IDLCOISEYAOIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline
• IUPAC Traditional name: 4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline
• Synonyms: 4-bromo-N-{[4-(trifluoromethyl)phenyl]methyl}aniline

Database IDs

• MDL Number: MFCD12443795
• PubChem SID: 164302041
• PubChem CID: 29565884

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8094115
• LogD (pH = 7.4): 4.8170004
• Log P: 4.817098
• Molar Refractivity: 74.4609 cm^3
• Polarizability: 26.837715 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 5.137

Product Information

• Purity: 95%