4-[(2,2,2-trifluoroethoxy)methyl]benzonitrile

• ChemBase ID: 252598
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: C(F)(F)(F)COCc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)COCC(F)(F)F
• InChI: InChI=1S/C10H8F3NO/c11-10(12,13)7-15-6-9-3-1-8(5-14)2-4-9/h1-4H,6-7H2
• InChIKey: AGDUWMCXCPMUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2,2-trifluoroethoxy)methyl]benzonitrile
• IUPAC Traditional name: 4-[(2,2,2-trifluoroethoxy)methyl]benzonitrile
• Synonyms: 4-[(2,2,2-trifluoroethoxy)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09285571
• PubChem SID: 164308508
• PubChem CID: 16352021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.660215
• LogD (pH = 7.4): 2.660215
• Log P: 2.660215
• Molar Refractivity: 48.7968 cm^3
• Polarizability: 17.73416 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%