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

• ChemBase ID: 98637
• Molecular Formular: C17H20FN
• Molecular Mass: 257.3458032
• Monoisotopic Mass: 257.15797787
• SMILES: N(C(Cc1ccc(cc1)F)(C)C)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CC(NCc1ccccc1)(C)C
• InChI: InChI=1S/C17H20FN/c1-17(2,12-14-8-10-16(18)11-9-14)19-13-15-6-4-3-5-7-15/h3-11,19H,12-13H2,1-2H3
• InChIKey: XMSVIQAYDXJYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[1-(4-fluorophenyl)-2-methylpropan-2-yl]amine
• IUPAC Traditional name: benzyl[1-(4-fluorophenyl)-2-methylpropan-2-yl]amine
• Synonyms: N-[1-(4-Fluorophenyl)-2-methylpropan-2-yl]benzylamine; N-Benzyl-1-(4-fluorophenyl)-2-methylpropan-2-amine; N-Benzyl-alpha,alpha-dimethyl-4-fluorophenethylamine

Database IDs

• CAS Number: 4116-02-3
• PubChem SID: 162085025
• PubChem CID: 296358

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1651566
• LogD (pH = 7.4): 1.8612272
• Log P: 4.3845825
• Molar Refractivity: 77.947 cm^3
• Polarizability: 30.249023 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant