5-(pyrrolidine-1-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 229876
• Molecular Formular: C12H15F3N2O3S
• Molecular Mass: 324.3193096
• Monoisotopic Mass: 324.07554801
• SMILES: S(=O)(=O)(c1cc(c(OCC(F)(F)F)cc1)N)N1CCCC1
• Canonical SMILES: Nc1cc(ccc1OCC(F)(F)F)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H15F3N2O3S/c13-12(14,15)8-20-11-4-3-9(7-10(11)16)21(18,19)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8,16H2
• InChIKey: AXNRRSMBLFCWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidine-1-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 5-(pyrrolidine-1-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 5-(Pyrrolidine-1-sulfonyl)-2-(2,2,2-trifluoro-ethoxy)-phenylamine

Database IDs

• MDL Number: MFCD03479156
• PubChem SID: 164285786
• PubChem CID: 3790952

CALCULATED PROPERTIES

• Acid pKa: 19.855806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4007243
• LogD (pH = 7.4): 1.4009227
• Log P: 1.4009252
• Molar Refractivity: 72.164 cm^3
• Polarizability: 27.244135 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.765

Product Information

• Purity: 95%