N-(2-{[1-(ethylsulfanyl)propan-2-yl]amino}ethyl)-2,2,2-trifluoroacetamide

• ChemBase ID: 498083
• Molecular Formular: C9H17F3N2OS
• Molecular Mass: 258.3042896
• Monoisotopic Mass: 258.10136883
• SMILES: C(C(=O)NCCNC(CSCC)C)(F)(F)F
• Canonical SMILES: CCSCC(NCCNC(=O)C(F)(F)F)C
• InChI: InChI=1S/C9H17F3N2OS/c1-3-16-6-7(2)13-4-5-14-8(15)9(10,11)12/h7,13H,3-6H2,1-2H3,(H,14,15)
• InChIKey: LVWVUVVWRYEGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-(ethylsulfanyl)propan-2-yl]amino}ethyl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(2-{[1-(ethylsulfanyl)propan-2-yl]amino}ethyl)-2,2,2-trifluoroacetamide
• Synonyms: N-(2-{[2-(ethylthio)-1-methylethyl]amino}ethyl)-2,2,2-trifluoroacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.676043
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.053897675
• LogD (pH = 7.4): 0.33176032
• Log P: 0.3387027
• Molar Refractivity: 59.4397 cm^3
• Polarizability: 22.475906 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.7
• LOG S: -2.54
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7