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

• ChemBase ID: 849518
• Molecular Formular: C9H11F3N4O
• Molecular Mass: 248.2050496
• Monoisotopic Mass: 248.08849565
• SMILES: c1(nc(ccn1)N)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C9H11F3N4O/c10-9(11,12)6-5-16(3-4-17-6)8-14-2-1-7(13)15-8/h1-2,6H,3-5H2,(H2,13,14,15)
• InChIKey: WLSUVWKRLXUCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• Synonyms: 2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15453465
• LogD (pH = 7.4): 1.2276707
• Log P: 1.3984598
• Molar Refractivity: 56.3056 cm^3
• Polarizability: 19.55972 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.48
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 2