(1-phenylpropan-2-yl)(2,2,2-trichloroethylidene)amine

• ChemBase ID: 125791
• Molecular Formular: C11H12Cl3N
• Molecular Mass: 264.57868
• Monoisotopic Mass: 263.00353243
• SMILES: ClC(Cl)(Cl)/C=N/C(Cc1ccccc1)C
• Canonical SMILES: CC(Cc1ccccc1)/N=C/C(Cl)(Cl)Cl
• InChI: InChI=1S/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
• InChIKey: VBZDETYCYXPOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenylpropan-2-yl)(2,2,2-trichloroethylidene)amine
• IUPAC Traditional name: amfecloral
• Synonyms: alpha-methyl-''N''-(2,2,2-trichloroethylidene)phenethylamine''N''-(2,2,2-trichloroethylidene)amphetamine; Amfecloral

Database IDs

• CAS Number: 5581-35-1
• PubChem SID: 162220138
• PubChem CID: 21759
• Chemspider ID: 20451
• KEGG ID: D02926
• Unique Ingredient Identifier: 6015XOA0BI
• Wikipedia Title: Amfecloral

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0062113
• LogD (pH = 7.4): 4.036079
• Log P: 4.0364733
• Molar Refractivity: 67.9731 cm^3
• Polarizability: 25.722282 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true