4-[2-amino-4-(trifluoromethyl)phenyl]-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 239120
• Molecular Formular: C11H13F3N2O2S
• Molecular Mass: 294.2933296
• Monoisotopic Mass: 294.06498333
• SMILES: S1(=O)(=O)CCN(c2c(cc(C(F)(F)F)cc2)N)CC1
• Canonical SMILES: Nc1cc(ccc1N1CCS(=O)(=O)CC1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2S/c12-11(13,14)8-1-2-10(9(15)7-8)16-3-5-19(17,18)6-4-16/h1-2,7H,3-6,15H2
• InChIKey: NAJGKCZNYWUQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-4-(trifluoromethyl)phenyl]-1λ^6,4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[2-amino-4-(trifluoromethyl)phenyl]-1λ^6,4-thiomorpholine-1,1-dione
• Synonyms: 4-[2-amino-4-(trifluoromethyl)phenyl]-1$l^{6},4-thiomorpholine-1,1-dione

Database IDs

• MDL Number: MFCD12569406
• PubChem SID: 164295030
• PubChem CID: 43342221

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7895128
• LogD (pH = 7.4): 0.7905557
• Log P: 0.790569
• Molar Refractivity: 66.7625 cm^3
• Polarizability: 24.70184 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.868

Product Information

• Purity: 95%