2-(morpholin-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethan-1-amine

• ChemBase ID: 289029
• Molecular Formular: C11H15F3N4O
• Molecular Mass: 276.2582096
• Monoisotopic Mass: 276.11979578
• SMILES: FC(c1ncc(C(N2CCOCC2)CN)cn1)(F)F
• Canonical SMILES: NCC(c1cnc(nc1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C11H15F3N4O/c12-11(13,14)10-16-6-8(7-17-10)9(5-15)18-1-3-19-4-2-18/h6-7,9H,1-5,15H2
• InChIKey: ANPTUIJETQUQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethan-1-amine
• IUPAC Traditional name: 2-(morpholin-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
• Synonyms: 2-Morpholino-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethanamine

Database IDs

• CAS Number: 1192570-20-9
• MDL Number: MFCD16877055
• PubChem SID: 180674560
• PubChem CID: 46835573

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4248238
• LogD (pH = 7.4): -0.8631018
• Log P: 0.5205424
• Molar Refractivity: 63.5941 cm^3
• Polarizability: 23.820377 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%