2,4-dibromo-6-fluoropyridin-3-ol; trifluoroacetic acid

• ChemBase ID: 240652
• Molecular Formular: C7H3Br2F4NO3
• Molecular Mass: 384.9052328
• Monoisotopic Mass: 382.84157984
• SMILES: n1c(c(c(cc1F)Br)O)Br.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.Fc1cc(Br)c(c(n1)Br)O
• InChI: InChI=1S/C5H2Br2FNO.C2HF3O2/c6-2-1-3(8)9-5(7)4(2)10;3-2(4,5)1(6)7/h1,10H;(H,6,7)
• InChIKey: IQYNVZHRCXDFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-6-fluoropyridin-3-ol; trifluoroacetic acid
• IUPAC Traditional name: 2,4-dibromo-6-fluoropyridin-3-ol; trifluoroacetic acid
• Synonyms: 2,4-dibromo-6-fluoropyridin-3-ol; trifluoroacetic acid

Database IDs

• MDL Number: MFCD22392189
• PubChem SID: 164296562
• PubChem CID: 71756600

CALCULATED PROPERTIES

• Acid pKa: 5.7794213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5536642
• LogD (pH = 7.4): 1.4009188
• Log P: 2.731668
• Molar Refractivity: 43.2009 cm^3
• Polarizability: 16.208378 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%