(E)-[1-(4-fluorophenyl)-2-methylpropan-2-yl](phenylmethylidene)amine

• ChemBase ID: 98675
• Molecular Formular: C17H18FN
• Molecular Mass: 255.3299232
• Monoisotopic Mass: 255.1423278
• SMILES: N(=C\c1ccccc1)/C(Cc1ccc(cc1)F)(C)C
• Canonical SMILES: Fc1ccc(cc1)CC(/N=C/c1ccccc1)(C)C
• InChI: InChI=1S/C17H18FN/c1-17(2,12-14-8-10-16(18)11-9-14)19-13-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
• InChIKey: HPAANHNPBCGDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[1-(4-fluorophenyl)-2-methylpropan-2-yl](phenylmethylidene)amine; [1-(4-fluorophenyl)-2-methylpropan-2-yl](phenylmethylidene)amine
• IUPAC Traditional name: (E)-[1-(4-fluorophenyl)-2-methylpropan-2-yl](phenylmethylidene)amine; [1-(4-fluorophenyl)-2-methylpropan-2-yl](phenylmethylidene)amine
• Synonyms: N-Benzylidene-1-(4-fluorophenyl)-2-amino-2-methylpropane; N-Benzylidene-1,1-dimethyl-2-(4-fluorophenyl)ethylamine; N-Benzylidene-1-(4-fluorophenyl)-2-methylpropan-2-amine; N-Benzylidene-alpha,alpha-dimethyl-4-fluorophenethylamine; N-苯亚甲基-1,1-二甲基-2-(4-氟苯基)乙胺

Database IDs

• CAS Number: 4116-06-7
• EC Number: 000-000-0
• MDL Number: MFCD00151999
• Beilstein Number: 2940979
• PubChem SID: 162085061
• PubChem CID: 4991887

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6538997
• LogD (pH = 7.4): 4.337638
• Log P: 4.7750735
• Molar Refractivity: 78.2368 cm^3
• Polarizability: 29.431812 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C; 43-45°C
• Boiling Point: 135°C/0.3mm

Safety Information

• Storage Warning: Irritant
• Safety Statements: 22-24/25
• TSCA Listed: 否

Product Information

• Purity: 97%