4-chloro-3,5,6-trifluoropyridin-2-amine

• ChemBase ID: 100813
• Molecular Formular: C5H2ClF3N2
• Molecular Mass: 182.5309896
• Monoisotopic Mass: 181.98586041
• SMILES: n1c(c(c(c(c1F)F)Cl)F)N
• Canonical SMILES: Fc1c(N)nc(c(c1Cl)F)F
• InChI: InChI=1S/C5H2ClF3N2/c6-1-2(7)4(9)11-5(10)3(1)8/h(H2,10,11)
• InChIKey: WZRMLGNDGPCZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5,6-trifluoropyridin-2-amine
• IUPAC Traditional name: 4-chloro-3,5,6-trifluoropyridin-2-amine
• Synonyms: 2-Amino-4-chloro-3,5,6-trifluoropyridine

Database IDs

• CAS Number: 63489-56-5
• MDL Number: MFCD08436088
• PubChem SID: 162086961
• PubChem CID: 12508075

CALCULATED PROPERTIES

• Acid pKa: 17.635923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9471861
• LogD (pH = 7.4): 1.9471861
• Log P: 1.9471861
• Molar Refractivity: 35.3837 cm^3
• Polarizability: 12.133211 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-117.5°C

Safety Information

• Storage Warning: Toxic