3-(2,6-dimethylmorpholin-4-yl)-5-fluoroaniline

• ChemBase ID: 266661
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: N1(c2cc(cc(c2)F)N)CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)c1cc(N)cc(c1)F
• InChI: InChI=1S/C12H17FN2O/c1-8-6-15(7-9(2)16-8)12-4-10(13)3-11(14)5-12/h3-5,8-9H,6-7,14H2,1-2H3
• InChIKey: YCTPWEHIPGJMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylmorpholin-4-yl)-5-fluoroaniline
• IUPAC Traditional name: 3-(2,6-dimethylmorpholin-4-yl)-5-fluoroaniline
• Synonyms: 3-(2,6-dimethylmorpholin-4-yl)-5-fluoroaniline

Database IDs

• MDL Number: MFCD12799894
• PubChem SID: 164322571
• PubChem CID: 47002779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9996803
• LogD (pH = 7.4): 2.0095875
• Log P: 2.0097153
• Molar Refractivity: 63.3155 cm^3
• Polarizability: 23.292442 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%