N-(5-amino-2-fluorophenyl)-3-(morpholin-4-yl)propanamide

• ChemBase ID: 258542
• Molecular Formular: C13H18FN3O2
• Molecular Mass: 267.2993232
• Monoisotopic Mass: 267.13830505
• SMILES: c1(NC(=O)CCN2CCOCC2)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)CCN1CCOCC1
• InChI: InChI=1S/C13H18FN3O2/c14-11-2-1-10(15)9-12(11)16-13(18)3-4-17-5-7-19-8-6-17/h1-2,9H,3-8,15H2,(H,16,18)
• InChIKey: NIQZAFMCSRPJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-3-(morpholin-4-yl)propanamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-3-(morpholin-4-yl)propanamide
• Synonyms: N-(5-amino-2-fluorophenyl)-3-(morpholin-4-yl)propanamide

Database IDs

• MDL Number: MFCD09051115
• PubChem SID: 164314452
• PubChem CID: 16778625

CALCULATED PROPERTIES

• Acid pKa: 11.873133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0851018
• LogD (pH = 7.4): 0.2870978
• Log P: 0.43474293
• Molar Refractivity: 73.0407 cm^3
• Polarizability: 26.75477 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.087

Product Information

• Purity: 95%