2-(2,2,3,3-tetrafluorocyclobutyl)acetonitrile

• ChemBase ID: 262061
• Molecular Formular: C6H5F4N
• Molecular Mass: 167.1042128
• Monoisotopic Mass: 167.03581205
• SMILES: C1(C(C(C1)CC#N)(F)F)(F)F
• Canonical SMILES: N#CCC1CC(C1(F)F)(F)F
• InChI: InChI=1S/C6H5F4N/c7-5(8)3-4(1-2-11)6(5,9)10/h4H,1,3H2
• InChIKey: BJHVLMUITSVYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,3,3-tetrafluorocyclobutyl)acetonitrile
• IUPAC Traditional name: 2-(2,2,3,3-tetrafluorocyclobutyl)acetonitrile
• Synonyms: 2-(2,2,3,3-tetrafluorocyclobutyl)acetonitrile

Database IDs

• MDL Number: MFCD09040631
• PubChem SID: 164317971
• PubChem CID: 16228696

CALCULATED PROPERTIES

• Acid pKa: 19.826595
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1828042
• LogD (pH = 7.4): 1.1828042
• Log P: 1.1828042
• Molar Refractivity: 28.7289 cm^3
• Polarizability: 10.486189 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.75

Product Information

• Purity: 95%