4-methyl-1-(trifluoroacetyl)piperidine-4-carbonitrile

• ChemBase ID: 249186
• Molecular Formular: C9H11F3N2O
• Molecular Mass: 220.1916496
• Monoisotopic Mass: 220.08234764
• SMILES: C(=O)(C(F)(F)F)N1CCC(C#N)(CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O/c1-8(6-13)2-4-14(5-3-8)7(15)9(10,11)12/h2-5H2,1H3
• InChIKey: CKQSHCVYYSOXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(trifluoroacetyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 4-methyl-1-(trifluoroacetyl)piperidine-4-carbonitrile
• Synonyms: 4-methyl-1-(trifluoroacetyl)piperidine-4-carbonitrile

Database IDs

• PubChem SID: 164305096
• PubChem CID: 71758684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2364663
• LogD (pH = 7.4): 1.2364663
• Log P: 1.2364663
• Molar Refractivity: 47.1317 cm^3
• Polarizability: 17.187609 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): -0.108

Product Information

• Purity: 95%