5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine

• ChemBase ID: 291731
• Molecular Formular: C13H10BrCl2FN2O
• Molecular Mass: 380.0397032
• Monoisotopic Mass: 377.93375853
• SMILES: Nc1ncc(Br)cc1O[C@@H](c1c(Cl)ccc(F)c1Cl)C
• Canonical SMILES: Brc1cnc(c(c1)O[C@@H](c1c(Cl)ccc(c1Cl)F)C)N
• InChI: InChI=1S/C13H10BrCl2FN2O/c1-6(11-8(15)2-3-9(17)12(11)16)20-10-4-7(14)5-19-13(10)18/h2-6H,1H3,(H2,18,19)/t6-/m1/s1
• InChIKey: URFUZAZEKBBCEY-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
• Synonyms: (R)-5-Bromo-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-2-amine

Database IDs

• CAS Number: 877399-00-3
• MDL Number: MFCD18207061
• PubChem SID: 180677262
• PubChem CID: 11689426

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5641227
• LogD (pH = 7.4): 4.623214
• Log P: 4.624026
• Molar Refractivity: 81.8584 cm^3
• Polarizability: 31.024014 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%