2,2,3,3-tetrafluorocyclobutane-1-carbonitrile

• ChemBase ID: 37012
• Molecular Formular: C5H3F4N
• Molecular Mass: 153.0776328
• Monoisotopic Mass: 153.02016198
• SMILES: C1C(C(C1C#N)(F)F)(F)F
• Canonical SMILES: N#CC1CC(C1(F)F)(F)F
• InChI: InChI=1S/C5H3F4N/c6-4(7)1-3(2-10)5(4,8)9/h3H,1H2
• InChIKey: GSOKLACBKZQEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluorocyclobutane-1-carbonitrile
• IUPAC Traditional name: 2,2,3,3-tetrafluorocyclobutane-1-carbonitrile
• Synonyms: 2,2,3,3-Tetrafluorocyclobutanecarbonitrile; 1-Cyano-2,2,3,3-tetrafluorocyclobutane; 2,2,3,3-Tetrafluorocyclobutanecarbonitrile; 1-氰基-2,2,3,3-四氟环丁烷; 2,2,3,3-四氟环丁烷甲腈

Database IDs

• CAS Number: 356-81-0
• MDL Number: MFCD00039434
• PubChem SID: 161000319
• PubChem CID: 3013858

CALCULATED PROPERTIES

• Acid pKa: 11.416203
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1865067
• LogD (pH = 7.4): 1.1864659
• Log P: 1.1865072
• Molar Refractivity: 24.0216 cm^3
• Polarizability: 8.782343 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C5H3F4N