3-fluoro-4-(morpholin-4-yl)aniline

• ChemBase ID: 47840
• Molecular Formular: C10H13FN2O
• Molecular Mass: 196.2214232
• Monoisotopic Mass: 196.10119127
• SMILES: c1(N2CCOCC2)c(cc(cc1)N)F
• Canonical SMILES: Nc1ccc(c(c1)F)N1CCOCC1
• InChI: InChI=1S/C10H13FN2O/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
• InChIKey: FQGIBHQUVCGEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(morpholin-4-yl)aniline
• IUPAC Traditional name: 3-fluoro-4-(morpholin-4-yl)aniline
• Synonyms: 3-Fluoro-4-(4-morpholinyl)aniline; 3-Fluoro-4-morpholinoaniline; 3-fluoro-4-(morpholin-4-yl)aniline; 3-Fluoro-4-(4-morpholinyl)aniline; 3-Fluoro-4-(morpholin-4-yl)phenylamine; N-(4-Amino-2-fluorophenyl)morpholine.; 3-Fluoro-4-(4-morpholinyl) Benzenamine; 3-Fluoro-4-morpholin-4-yl-phenylamine

Database IDs

• CAS Number: 93246-53-8
• MDL Number: MFCD02571270
• PubChem SID: 162052603
• PubChem CID: 1485330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.09651
• LogD (pH = 7.4): 1.1754587
• Log P: 1.1765652
• Molar Refractivity: 54.4779 cm^3
• Polarizability: 19.627449 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brown Solid
• Melting Point: 121 - 123°C; 121-123°C
• Hydrophobicity(logP): 0.845

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - F595895

Intermediate in the synthesis of Linezolid (L466500).