N-[(4-fluorophenyl)methyl]-3,5-dimethylaniline

• ChemBase ID: 299452
• Molecular Formular: C15H16FN
• Molecular Mass: 229.2926432
• Monoisotopic Mass: 229.12667774
• SMILES: Cc1cc(cc(c1)NCc1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)CNc1cc(C)cc(c1)C
• InChI: InChI=1S/C15H16FN/c1-11-7-12(2)9-15(8-11)17-10-13-3-5-14(16)6-4-13/h3-9,17H,10H2,1-2H3
• InChIKey: CSGJHBRCKROCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3,5-dimethylaniline
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3,5-dimethylaniline
• Synonyms: N-(3,5-Dimethylphenyl)-4-fluorobenzylamine; N-(4-Fluorobenzyl)-3,5-dimethylaniline

Database IDs

• CAS Number: 356531-58-3
• MDL Number: MFCD03210773
• PubChem SID: 180684983
• PubChem CID: 28477388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.321564
• LogD (pH = 7.4): 4.339804
• Log P: 4.3400416
• Molar Refractivity: 71.1632 cm^3
• Polarizability: 26.084877 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%