5-amino-2-(2,2,2-trifluoroethoxy)benzonitrile

• ChemBase ID: 99883
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: N#Cc1c(ccc(c1)N)OCC(F)(F)F
• Canonical SMILES: N#Cc1cc(N)ccc1OCC(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)5-15-8-2-1-7(14)3-6(8)4-13/h1-3H,5,14H2
• InChIKey: VGDCFDPLGVICBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(2,2,2-trifluoroethoxy)benzonitrile
• IUPAC Traditional name: 5-amino-2-(2,2,2-trifluoroethoxy)benzonitrile
• Synonyms: 5-Amino-2-(2,2,2-trifluoroethoxy)benzonitrile

Database IDs

• MDL Number: MFCD09864678
• PubChem SID: 162086130
• PubChem CID: 22227904

CALCULATED PROPERTIES

• Acid pKa: 19.85761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7954878
• LogD (pH = 7.4): 1.7978113
• Log P: 1.7978411
• Molar Refractivity: 48.3933 cm^3
• Polarizability: 17.112556 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.362

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%