1-[2-(dimethylamino)-4-fluorophenyl]ethan-1-one

• ChemBase ID: 237908
• Molecular Formular: C10H12FNO
• Molecular Mass: 181.2067832
• Monoisotopic Mass: 181.09029223
• SMILES: c1(c(cc(cc1)F)N(C)C)C(=O)C
• Canonical SMILES: Fc1ccc(c(c1)N(C)C)C(=O)C
• InChI: InChI=1S/C10H12FNO/c1-7(13)9-5-4-8(11)6-10(9)12(2)3/h4-6H,1-3H3
• InChIKey: ZPSFNOWYGDIUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-4-fluorophenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(dimethylamino)-4-fluorophenyl]ethanone
• Synonyms: 1-[2-(dimethylamino)-4-fluorophenyl]ethan-1-one

Database IDs

• MDL Number: MFCD19980529
• PubChem SID: 164293818
• PubChem CID: 71756042

CALCULATED PROPERTIES

• Acid pKa: 16.251328
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7816316
• LogD (pH = 7.4): 1.781639
• Log P: 1.7816391
• Molar Refractivity: 51.1058 cm^3
• Polarizability: 18.554087 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.283

Product Information

• Purity: 95%