2-(5-bromo-2-fluorophenyl)-2-methylpropanenitrile

• ChemBase ID: 245182
• Molecular Formular: C10H9BrFN
• Molecular Mass: 242.0875632
• Monoisotopic Mass: 240.99023951
• SMILES: c1(C(C#N)(C)C)c(ccc(c1)Br)F
• Canonical SMILES: N#CC(c1cc(Br)ccc1F)(C)C
• InChI: InChI=1S/C10H9BrFN/c1-10(2,6-13)8-5-7(11)3-4-9(8)12/h3-5H,1-2H3
• InChIKey: BIPHQLOGJYEAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-fluorophenyl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(5-bromo-2-fluorophenyl)-2-methylpropanenitrile
• Synonyms: 2-(5-bromo-2-fluorophenyl)-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD19694641
• PubChem SID: 164301092
• PubChem CID: 11976438

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.679398
• LogD (pH = 7.4): 3.679398
• Log P: 3.679398
• Molar Refractivity: 53.2596 cm^3
• Polarizability: 20.073174 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.278

Product Information

• Purity: 95%