5-bromo-2-(2,2,2-trifluoroethoxy)pyridin-3-amine

• ChemBase ID: 275125
• Molecular Formular: C7H6BrF3N2O
• Molecular Mass: 271.0345496
• Monoisotopic Mass: 269.96155948
• SMILES: C(COc1ncc(cc1N)Br)(F)(F)F
• Canonical SMILES: Brc1cnc(c(c1)N)OCC(F)(F)F
• InChI: InChI=1S/C7H6BrF3N2O/c8-4-1-5(12)6(13-2-4)14-3-7(9,10)11/h1-2H,3,12H2
• InChIKey: YDDYTXBWSWSPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2,2,2-trifluoroethoxy)pyridin-3-amine
• IUPAC Traditional name: 5-bromo-2-(2,2,2-trifluoroethoxy)pyridin-3-amine
• Synonyms: 5-bromo-2-(2,2,2-trifluoroethoxy)pyridin-3-amine

Database IDs

• MDL Number: MFCD14600577
• PubChem SID: 164331035
• PubChem CID: 54593530

CALCULATED PROPERTIES

• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.82444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0872483
• LogD (pH = 7.4): 2.0872822
• Log P: 2.0872827
• Molar Refractivity: 48.4511 cm^3
• Polarizability: 17.677614 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.889

Product Information

• Purity: 95%