1-(3-fluoro-4-methanesulfonylphenyl)ethan-1-amine

• ChemBase ID: 278682
• Molecular Formular: C9H12FNO2S
• Molecular Mass: 217.2604832
• Monoisotopic Mass: 217.05727785
• SMILES: S(=O)(=O)(c1c(cc(cc1)C(N)C)F)C
• Canonical SMILES: CC(c1ccc(c(c1)F)S(=O)(=O)C)N
• InChI: InChI=1S/C9H12FNO2S/c1-6(11)7-3-4-9(8(10)5-7)14(2,12)13/h3-6H,11H2,1-2H3
• InChIKey: YJKUDHLKUJJLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methanesulfonylphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3-fluoro-4-methanesulfonylphenyl)ethanamine
• Synonyms: 1-(3-fluoro-4-methanesulfonylphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD20441521
• PubChem SID: 164334592
• PubChem CID: 54594954

CALCULATED PROPERTIES

• Acid pKa: 19.548832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3985288
• LogD (pH = 7.4): -1.0654901
• Log P: 0.49859977
• Molar Refractivity: 53.1702 cm^3
• Polarizability: 21.218657 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 0.031

Product Information

• Purity: 95%