4-[2-(trifluoromethyl)pyrimidin-4-yl]thiomorpholine

• ChemBase ID: 836567
• Molecular Formular: C9H10F3N3S
• Molecular Mass: 249.2560096
• Monoisotopic Mass: 249.054753
• SMILES: n1c(C(F)(F)F)nccc1N1CCSCC1
• Canonical SMILES: FC(c1nccc(n1)N1CCSCC1)(F)F
• InChI: InChI=1S/C9H10F3N3S/c10-9(11,12)8-13-2-1-7(14-8)15-3-5-16-6-4-15/h1-2H,3-6H2
• InChIKey: VRFKMQKHLLOHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7597213
• LogD (pH = 7.4): 2.759764
• Log P: 2.7597644
• Molar Refractivity: 58.4591 cm^3
• Polarizability: 20.624537 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.51
• LOG S: -2.34
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2