4-[2-amino-4-(trifluoromethyl)phenoxy]benzonitrile

• ChemBase ID: 101005
• Molecular Formular: C14H9F3N2O
• Molecular Mass: 278.2292696
• Monoisotopic Mass: 278.06669758
• SMILES: C(c1cc(c(Oc2ccc(C#N)cc2)cc1)N)(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C14H9F3N2O/c15-14(16,17)10-3-6-13(12(19)7-10)20-11-4-1-9(8-18)2-5-11/h1-7H,19H2
• InChIKey: GGDVOMIBNSCJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-4-(trifluoromethyl)phenoxy]benzonitrile
• IUPAC Traditional name: 4-[2-amino-4-(trifluoromethyl)phenoxy]benzonitrile
• Synonyms: 4-[2-amino-4-(trifluoromethyl)phenoxy]benzonitrile

Database IDs

• CAS Number: 42874-97-5
• MDL Number: MFCD00116261
• PubChem SID: 162087864
• PubChem CID: 2797634

CALCULATED PROPERTIES

• Acid pKa: 19.85364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.378421
• LogD (pH = 7.4): 3.37855
• Log P: 3.3785517
• Molar Refractivity: 68.6945 cm^3
• Polarizability: 24.70547 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%