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

• ChemBase ID: 286132
• Molecular Formular: C9H8ClF3N2O
• Molecular Mass: 252.6208296
• Monoisotopic Mass: 252.02772523
• SMILES: C(Oc1ccc(C(C#N)N)cc1)(F)(F)F.Cl
• Canonical SMILES: N#CC(c1ccc(cc1)OC(F)(F)F)N.Cl
• InChI: InChI=1S/C9H7F3N2O.ClH/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13;/h1-4,8H,14H2;1H
• InChIKey: ZTAHRDJNGYSHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602713
• PubChem SID: 180671663
• PubChem CID: 73994810

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

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.389

Product Information

• Purity: 95%