2-{1-amino-2-[3-(trifluoromethyl)phenoxy]ethylidene}propanedinitrile

• ChemBase ID: 42014
• Molecular Formular: C12H8F3N3O
• Molecular Mass: 267.2066296
• Monoisotopic Mass: 267.06194655
• SMILES: C(=C(COc1cc(ccc1)C(F)(F)F)N)(C#N)C#N
• Canonical SMILES: N#CC(=C(COc1cccc(c1)C(F)(F)F)N)C#N
• InChI: InChI=1S/C12H8F3N3O/c13-12(14,15)9-2-1-3-10(4-9)19-7-11(18)8(5-16)6-17/h1-4H,7,18H2
• InChIKey: XJOVVNQAVNQVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-amino-2-[3-(trifluoromethyl)phenoxy]ethylidene}propanedinitrile
• IUPAC Traditional name: 2-{1-amino-2-[3-(trifluoromethyl)phenoxy]ethylidene}propanedinitrile
• Synonyms: 2-{1-amino-2-[3-(trifluoromethyl)phenoxy]ethylidene}malononitrile; 2-{1-Amino-2-[3-(trifluoromethyl)phenoxy]-ethylidene}malononitrile; 2-{1-Amino-2-[3-(trifluoromethyl)phenoxy]ethylidene}malononitrile 97%

Database IDs

• CAS Number: 343375-42-8
• MDL Number: MFCD00139203
• PubChem SID: 162046777
• PubChem CID: 2737736

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5792575
• LogD (pH = 7.4): 1.5792576
• Log P: 1.5792576
• Molar Refractivity: 62.5559 cm^3
• Polarizability: 22.039425 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C; 205-207°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%