4-fluoro-5-(morpholin-4-yl)-2-nitroaniline

• ChemBase ID: 254600
• Molecular Formular: C10H12FN3O3
• Molecular Mass: 241.2189832
• Monoisotopic Mass: 241.08626948
• SMILES: c1([N+](=O)[O-])cc(c(cc1N)N1CCOCC1)F
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(cc1N1CCOCC1)N
• InChI: InChI=1S/C10H12FN3O3/c11-7-5-10(14(15)16)8(12)6-9(7)13-1-3-17-4-2-13/h5-6H,1-4,12H2
• InChIKey: BQLAISVDXGXTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-(morpholin-4-yl)-2-nitroaniline
• IUPAC Traditional name: 4-fluoro-5-(morpholin-4-yl)-2-nitroaniline
• Synonyms: 4-fluoro-5-morpholin-4-yl-2-nitroaniline

Database IDs

• MDL Number: MFCD00247520
• PubChem SID: 164310510
• PubChem CID: 2959337

CALCULATED PROPERTIES

• Acid pKa: 15.90735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7665485
• LogD (pH = 7.4): 1.7665493
• Log P: 1.7665493
• Molar Refractivity: 61.8026 cm^3
• Polarizability: 21.646091 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.987

Product Information

• Purity: 95%