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

• ChemBase ID: 283944
• Molecular Formular: C14H9F3N2O
• Molecular Mass: 278.2292696
• Monoisotopic Mass: 278.06669758
• SMILES: C(c1ccc(Oc2c(C#N)cc(N)cc2)cc1)(F)(F)F
• Canonical SMILES: N#Cc1cc(N)ccc1Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9F3N2O/c15-14(16,17)10-1-4-12(5-2-10)20-13-6-3-11(19)7-9(13)8-18/h1-7H,19H2
• InChIKey: LLHKBWFNHKLJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[4-(trifluoromethyl)phenoxy]benzonitrile
• IUPAC Traditional name: 5-amino-2-[4-(trifluoromethyl)phenoxy]benzonitrile
• Synonyms: 5-amino-2-[4-(trifluoromethyl)phenoxy]benzonitrile

Database IDs

• MDL Number: MFCD20502031
• PubChem SID: 180669475
• PubChem CID: 54595807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3775375
• LogD (pH = 7.4): 3.3785388
• Log P: 3.3785517
• Molar Refractivity: 68.6945 cm^3
• Polarizability: 24.70628 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.979

Product Information

• Purity: 95%