2-amino-2-[4-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 262936
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: C(Oc1ccc(C(C#N)N)cc1)(F)(F)F
• Canonical SMILES: N#CC(c1ccc(cc1)OC(F)(F)F)N
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13/h1-4,8H,14H2
• InChIKey: BSOXDEUDJTZJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[4-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-amino-2-[4-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 2-amino-2-[4-(trifluoromethoxy)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD09740730
• PubChem SID: 164318846
• PubChem CID: 16793906

CALCULATED PROPERTIES

• Acid pKa: 15.857002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7086684
• LogD (pH = 7.4): 2.26341
• Log P: 2.2780142
• Molar Refractivity: 42.4109 cm^3
• Polarizability: 17.316511 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.389

Product Information

• Purity: 95%