2-amino-3-chloro-5-(trifluoromethyl)pyridine-4-carbonitrile

• ChemBase ID: 50975
• Molecular Formular: C7H3ClF3N3
• Molecular Mass: 221.5670296
• Monoisotopic Mass: 220.99675945
• SMILES: c1(c(c(c(nc1)N)Cl)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)c(N)ncc1C(F)(F)F
• InChI: InChI=1S/C7H3ClF3N3/c8-5-3(1-12)4(7(9,10)11)2-14-6(5)13/h2H,(H2,13,14)
• InChIKey: SAXYKZDTWITQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-chloro-5-(trifluoromethyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-amino-3-chloro-5-(trifluoromethyl)pyridine-4-carbonitrile
• Synonyms: 2-Amino-3-chloro-5-(trifluoromethyl)-isonicotinonitrile; 2-Amino-3-chloro-5-(trifluoromethyl)isonicotinonitrile; 2-Amino-3-chloro-5-(trifluoromethyl)pyridine-4-carbonitrile; 2-Amino-3-chloro-4-cyano-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD14584801
• PubChem SID: 162055738
• PubChem CID: 50853161

CALCULATED PROPERTIES

• Acid pKa: 19.433573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.859092
• LogD (pH = 7.4): 1.8590943
• Log P: 1.8590943
• Molar Refractivity: 45.4151 cm^3
• Polarizability: 15.813359 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 211 °C; 210-211°C

Safety Information

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

Product Information

• Purity: >95%