4-(2-fluoroethyl)oxane-4-carbonitrile

• ChemBase ID: 59221
• Molecular Formular: C8H12FNO
• Molecular Mass: 157.1853832
• Monoisotopic Mass: 157.09029223
• SMILES: C1COCCC1(CCF)C#N
• Canonical SMILES: FCCC1(CCOCC1)C#N
• InChI: InChI=1S/C8H12FNO/c9-4-1-8(7-10)2-5-11-6-3-8/h1-6H2
• InChIKey: YJTZOPAISSUDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluoroethyl)oxane-4-carbonitrile
• IUPAC Traditional name: 4-(2-fluoroethyl)oxane-4-carbonitrile
• Synonyms: 4-(2-Fluoroethyl)tetrahydro-2H-pyran-4-carbonitrile

Database IDs

• MDL Number: MFCD18064590
• PubChem SID: 162063984
• PubChem CID: 51342193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7106051
• LogD (pH = 7.4): 0.7106051
• Log P: 0.7106051
• Molar Refractivity: 39.7123 cm^3
• Polarizability: 15.030361 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false