4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile

• ChemBase ID: 94658
• Molecular Formular: C11H6F4N2O
• Molecular Mass: 258.1717528
• Monoisotopic Mass: 258.0416257
• SMILES: N#Cc1ccc(cc1C#N)OCC(C(F)F)(F)F
• Canonical SMILES: N#Cc1cc(OCC(C(F)F)(F)F)ccc1C#N
• InChI: InChI=1S/C11H6F4N2O/c12-10(13)11(14,15)6-18-9-2-1-7(4-16)8(3-9)5-17/h1-3,10H,6H2
• InChIKey: GRGLGCUTWCKKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile
• Synonyms: 4-(2,2,3,3-Tetrafluoropropoxy)benzene-1,2-dicarbonitrile; 4-(2,2,3,3-Tetrafluoropropoxy)phthalonitrile

Database IDs

• CAS Number: 121190-46-3
• MDL Number: MFCD00693016
• PubChem SID: 162081312
• PubChem CID: 4197247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6947453
• LogD (pH = 7.4): 2.6947453
• Log P: 2.6947453
• Molar Refractivity: 53.1928 cm^3
• Polarizability: 19.507652 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant