(2,5-difluorophenyl)(3-methanesulfonylphenyl)methanamine hydrochloride

• ChemBase ID: 283956
• Molecular Formular: C14H14ClF2NO2S
• Molecular Mass: 333.7812664
• Monoisotopic Mass: 333.04018381
• SMILES: S(=O)(=O)(c1cc(C(c2c(ccc(c2)F)F)N)ccc1)C.Cl
• Canonical SMILES: Fc1ccc(c(c1)C(c1cccc(c1)S(=O)(=O)C)N)F.Cl
• InChI: InChI=1S/C14H13F2NO2S.ClH/c1-20(18,19)11-4-2-3-9(7-11)14(17)12-8-10(15)5-6-13(12)16;/h2-8,14H,17H2,1H3;1H
• InChIKey: IISRXVHVBPTTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-difluorophenyl)(3-methanesulfonylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (2,5-difluorophenyl)(3-methanesulfonylphenyl)methanamine hydrochloride
• Synonyms: (2,5-difluorophenyl)(3-methanesulfonylphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD20502038
• PubChem SID: 180669487
• PubChem CID: 54595816

CALCULATED PROPERTIES

• Acid pKa: 19.694334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17813791
• LogD (pH = 7.4): 1.4987574
• Log P: 2.008967
• Molar Refractivity: 73.2506 cm^3
• Polarizability: 28.638113 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%