3,6-difluoro-4-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 11745
• Molecular Formular: C6H3F5N2
• Molecular Mass: 198.093436
• Monoisotopic Mass: 198.02163921
• SMILES: c1c(nc(c(c1C(F)(F)F)F)N)F
• Canonical SMILES: Fc1nc(N)c(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C6H3F5N2/c7-3-1-2(6(9,10)11)4(8)5(12)13-3/h1H,(H2,12,13)
• InChIKey: GJYDRBORZUFFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-difluoro-4-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3,6-difluoro-4-(trifluoromethyl)pyridin-2-amine
• Synonyms: 2-Amino-3,6-difluoro-4-(trifluoromethyl)-pyridine; 2-Amino-3,6-difluoro-4-(trifluoromethyl)pyridine; 2-Amino-alpha,alpha,alpha,3,6-pentafluoro-4-picoline; 2-Amino-3,6-difluoro-4-(trifluoromethyl)pyridine; 2-氨基-3,6-二氟-4-(三氟甲基)吡啶

Database IDs

• CAS Number: 675602-89-8
• EC Number: 000-000-0
• MDL Number: MFCD03840200
• PubChem SID: 160975052
• PubChem CID: 2782809

CALCULATED PROPERTIES

• Acid pKa: 17.090399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.078288
• LogD (pH = 7.4): 2.078288
• Log P: 2.078288
• Molar Refractivity: 36.3362 cm^3
• Polarizability: 11.865332 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C; 66-68°C

Safety Information

• Storage Warning: TOXIC; Toxic/Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%