2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)acetonitrile

• ChemBase ID: 118349
• Molecular Formular: C10H10ClFN2
• Molecular Mass: 212.6512032
• Monoisotopic Mass: 212.05165423
• SMILES: c1(C(C#N)N(C)C)c(Cl)cccc1F
• Canonical SMILES: N#CC(c1c(F)cccc1Cl)N(C)C
• InChI: InChI=1S/C10H10ClFN2/c1-14(2)9(6-13)10-7(11)4-3-5-8(10)12/h3-5,9H,1-2H3
• InChIKey: SJDKTUGIDIZNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)acetonitrile
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)acetonitrile
• Synonyms: (2-chloro-6-fluorophenyl)(dimethylamino)acetonitrile

Database IDs

• MDL Number: MFCD10005212
• PubChem SID: 162089766
• PubChem CID: 24276640

CALCULATED PROPERTIES

• Acid pKa: 11.94421
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4075105
• LogD (pH = 7.4): 2.4092429
• Log P: 2.4092777
• Molar Refractivity: 54.4311 cm^3
• Polarizability: 20.627542 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.305

Product Information

• Purity: 95+%