2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethan-1-one

• ChemBase ID: 10491
• Molecular Formular: C8H9F3N2O2
• Molecular Mass: 222.1644696
• Monoisotopic Mass: 222.0616122
• SMILES: C1CC(CN(C1)C(=O)C(F)(F)F)N=C=O
• Canonical SMILES: O=C=NC1CCCN(C1)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2O2/c9-8(10,11)7(15)13-3-1-2-6(4-13)12-5-14/h6H,1-4H2
• InChIKey: GWKIESDMPBYSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone
• Synonyms: 3-Isocyanato-1-(trifluoroacetyl)piperidine

Database IDs

• CAS Number: 80591-41-9
• MDL Number: MFCD03424489
• PubChem SID: 160973798
• PubChem CID: 2778966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8008125
• LogD (pH = 7.4): 0.8008125
• Log P: 0.8008125
• Molar Refractivity: 43.8499 cm^3
• Polarizability: 16.185345 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-132°C/7mm; 129-132/7mbar°C

Safety Information

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