1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

• ChemBase ID: 41391
• Molecular Formular: C14H12ClFN2O
• Molecular Mass: 278.7092832
• Monoisotopic Mass: 278.06221891
• SMILES: N1(C(=C(CCC1=O)C#N)C)Cc1c(Cl)cccc1F
• Canonical SMILES: N#CC1=C(C)N(C(=O)CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C14H12ClFN2O/c1-9-10(7-17)5-6-14(19)18(9)8-11-12(15)3-2-4-13(11)16/h2-4H,5-6,8H2,1H3
• InChIKey: LLVNNMCCGQOFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-6-oxo-4,5-dihydropyridine-3-carbonitrile
• Synonyms: 1-(2-Chloro-6-fluorobenzyl)-5-cyano-6-methyl-1,2,3,4-tetrahydropyridin-2-one 97%; 1-(2-chloro-6-fluorobenzyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile; 1-(2-Chloro-6-fluorobenzyl)-2-methyl-6-oxo-1,4,5,6 -tetrahydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD00975042
• PubChem SID: 162046154
• PubChem CID: 2773631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.303843
• LogD (pH = 7.4): 2.303843
• Log P: 2.303843
• Molar Refractivity: 72.2801 cm^3
• Polarizability: 26.736515 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%