4-(dimethylamino)-2-fluorobenzonitrile

• ChemBase ID: 241499
• Molecular Formular: C9H9FN2
• Molecular Mass: 164.1795632
• Monoisotopic Mass: 164.07497652
• SMILES: c1c(c(C#N)ccc1N(C)C)F
• Canonical SMILES: N#Cc1ccc(cc1F)N(C)C
• InChI: InChI=1S/C9H9FN2/c1-12(2)8-4-3-7(6-11)9(10)5-8/h3-5H,1-2H3
• InChIKey: SVOYAOFLYPEFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2-fluorobenzonitrile
• IUPAC Traditional name: 4-(dimethylamino)-2-fluorobenzonitrile
• Synonyms: 4-(dimethylamino)-2-fluorobenzonitrile

Database IDs

• MDL Number: MFCD22421887
• PubChem SID: 164297409
• PubChem CID: 57926977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0800831
• LogD (pH = 7.4): 2.0800877
• Log P: 2.080088
• Molar Refractivity: 46.4246 cm^3
• Polarizability: 16.64656 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.339

Product Information

• Purity: 95%