1-[(4-bromophenyl)(phenyl)methyl]pyrrolidine

• ChemBase ID: 290642
• Molecular Formular: C17H18BrN
• Molecular Mass: 316.23552
• Monoisotopic Mass: 315.06226158
• SMILES: Brc1ccc(C(N2CCCC2)c2ccccc2)cc1
• Canonical SMILES: Brc1ccc(cc1)C(c1ccccc1)N1CCCC1
• InChI: InChI=1S/C17H18BrN/c18-16-10-8-15(9-11-16)17(19-12-4-5-13-19)14-6-2-1-3-7-14/h1-3,6-11,17H,4-5,12-13H2
• InChIKey: DFLJXKKHZUELSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)(phenyl)methyl]pyrrolidine
• IUPAC Traditional name: 1-[(4-bromophenyl)(phenyl)methyl]pyrrolidine
• Synonyms: 1-((4-Bromophenyl)(phenyl)methyl)pyrrolidine

Database IDs

• CAS Number: 1280786-96-0
• PubChem SID: 180676173
• PubChem CID: 53217465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5973575
• LogD (pH = 7.4): 4.327935
• Log P: 4.8734326
• Molar Refractivity: 84.0473 cm^3
• Polarizability: 32.569668 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%