3-[(dimethylamino)methyl]-4-fluorobenzonitrile

• ChemBase ID: 273662
• Molecular Formular: C10H11FN2
• Molecular Mass: 178.2061432
• Monoisotopic Mass: 178.09062658
• SMILES: c1(c(ccc(C#N)c1)F)CN(C)C
• Canonical SMILES: N#Cc1ccc(c(c1)CN(C)C)F
• InChI: InChI=1S/C10H11FN2/c1-13(2)7-9-5-8(6-12)3-4-10(9)11/h3-5H,7H2,1-2H3
• InChIKey: UILQPNGITRPREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-4-fluorobenzonitrile
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-4-fluorobenzonitrile
• Synonyms: 3-[(dimethylamino)methyl]-4-fluorobenzonitrile

Database IDs

• MDL Number: MFCD09936472
• PubChem SID: 164329572
• PubChem CID: 24697701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.012006266
• LogD (pH = 7.4): 1.6090357
• Log P: 1.9134407
• Molar Refractivity: 50.5387 cm^3
• Polarizability: 18.855673 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%