4-(4-difluoromethanesulfonylpiperazin-1-yl)aniline

• ChemBase ID: 279297
• Molecular Formular: C11H15F2N3O2S
• Molecular Mass: 291.3175064
• Monoisotopic Mass: 291.08530418
• SMILES: S(=O)(=O)(N1CCN(c2ccc(N)cc2)CC1)C(F)F
• Canonical SMILES: FC(S(=O)(=O)N1CCN(CC1)c1ccc(cc1)N)F
• InChI: InChI=1S/C11H15F2N3O2S/c12-11(13)19(17,18)16-7-5-15(6-8-16)10-3-1-9(14)2-4-10/h1-4,11H,5-8,14H2
• InChIKey: JZEOTRKUOWQWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-difluoromethanesulfonylpiperazin-1-yl)aniline
• IUPAC Traditional name: 4-(4-difluoromethanesulfonylpiperazin-1-yl)aniline
• Synonyms: 4-[4-(difluoromethane)sulfonylpiperazin-1-yl]aniline

Database IDs

• MDL Number: MFCD12670796
• PubChem SID: 164335207
• PubChem CID: 43461601

CALCULATED PROPERTIES

• Acid pKa: 12.386438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.049922
• LogD (pH = 7.4): 1.4126307
• Log P: 1.4199777
• Molar Refractivity: 69.5109 cm^3
• Polarizability: 26.015894 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.818

Product Information

• Purity: 95%