N-(2-aminoethyl)-3-bromo-6-(morpholin-4-yl)-4-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 53881
• Molecular Formular: C12H16BrF3N4O
• Molecular Mass: 369.1808496
• Monoisotopic Mass: 368.04595781
• SMILES: c1c(nc(c(c1C(F)(F)F)Br)NCCN)N1CCOCC1
• Canonical SMILES: NCCNc1nc(cc(c1Br)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C12H16BrF3N4O/c13-10-8(12(14,15)16)7-9(19-11(10)18-2-1-17)20-3-5-21-6-4-20/h7H,1-6,17H2,(H,18,19)
• InChIKey: FPOIGOHSQDYEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-bromo-6-(morpholin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-(2-aminoethyl)-3-bromo-6-(morpholin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
• Synonyms: N*1*-(3-Bromo-6-morpholin-4'-yl-4-(trifluoromethyl)pyridin-2-yl)ethane-1,2-diamine

Database IDs

• MDL Number: MFCD11052388
• PubChem SID: 162058644
• PubChem CID: 50998854

CALCULATED PROPERTIES

• Acid pKa: 18.687323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8730324
• LogD (pH = 7.4): 1.3459695E-5
• Log P: 2.1564274
• Molar Refractivity: 79.7713 cm^3
• Polarizability: 28.524178 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%