4-(dimethylamino)-3-fluorobenzonitrile

• ChemBase ID: 241877
• Molecular Formular: C9H9FN2
• Molecular Mass: 164.1795632
• Monoisotopic Mass: 164.07497652
• SMILES: c1(c(cc(C#N)cc1)F)N(C)C
• Canonical SMILES: N#Cc1ccc(c(c1)F)N(C)C
• InChI: InChI=1S/C9H9FN2/c1-12(2)9-4-3-7(6-11)5-8(9)10/h3-5H,1-2H3
• InChIKey: UOHZUGYMWIKXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12110121
• PubChem SID: 164297787
• PubChem CID: 10511216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0800877
• LogD (pH = 7.4): 2.080088
• Log P: 2.080088
• Molar Refractivity: 46.4246 cm^3
• Polarizability: 16.646482 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 2.339

Product Information

• Purity: 95%