3-fluoro-4-(thiomorpholin-4-yl)aniline hydrochloride

• ChemBase ID: 55324
• Molecular Formular: C10H14ClFN2S
• Molecular Mass: 248.7479632
• Monoisotopic Mass: 248.05502536
• SMILES: c1c(c(ccc1N)N1CCSCC1)F.Cl
• Canonical SMILES: Nc1ccc(c(c1)F)N1CCSCC1.Cl
• InChI: InChI=1S/C10H13FN2S.ClH/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13;/h1-2,7H,3-6,12H2;1H
• InChIKey: XWCZNCAVDNGPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(thiomorpholin-4-yl)aniline hydrochloride
• IUPAC Traditional name: 3-fluoro-4-(thiomorpholin-4-yl)aniline hydrochloride
• Synonyms: (3-Fluoro-4-thiomorpholin-4-ylphenyl)amine hydrochloride

Database IDs

• MDL Number: MFCD13857370
• PubChem SID: 162060087
• PubChem CID: 56773557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6681577
• LogD (pH = 7.4): 1.7549955
• Log P: 1.7562244
• Molar Refractivity: 60.7635 cm^3
• Polarizability: 21.970623 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false