2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile

• ChemBase ID: 267199
• Molecular Formular: C9H8BrFN2
• Molecular Mass: 243.0756232
• Monoisotopic Mass: 241.98548849
• SMILES: c1(c(ccc(c1)Br)F)C(C#N)NC
• Canonical SMILES: CNC(c1cc(Br)ccc1F)C#N
• InChI: InChI=1S/C9H8BrFN2/c1-13-9(5-12)7-4-6(10)2-3-8(7)11/h2-4,9,13H,1H3
• InChIKey: SPYNNNSYDFODHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10693339
• PubChem SID: 164323109
• PubChem CID: 43115017

CALCULATED PROPERTIES

• Acid pKa: 13.622481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1625206
• LogD (pH = 7.4): 2.1905668
• Log P: 2.1909378
• Molar Refractivity: 51.9544 cm^3
• Polarizability: 19.789516 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.891

Product Information

• Purity: 95%