2-(dimethylamino)-2-(2-fluorophenyl)acetonitrile

• ChemBase ID: 256293
• Molecular Formular: C10H11FN2
• Molecular Mass: 178.2061432
• Monoisotopic Mass: 178.09062658
• SMILES: c1(C(C#N)N(C)C)c(F)cccc1
• Canonical SMILES: N#CC(c1ccccc1F)N(C)C
• InChI: InChI=1S/C10H11FN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,1-2H3
• InChIKey: YZUVBCSIKWSYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10005115
• PubChem SID: 164312203
• PubChem CID: 24276551

CALCULATED PROPERTIES

• Acid pKa: 13.064524
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7911621
• LogD (pH = 7.4): 1.805052
• Log P: 1.805233
• Molar Refractivity: 49.6263 cm^3
• Polarizability: 18.710445 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.587

Product Information

• Purity: 95%