4-fluoro-2-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]aniline

• ChemBase ID: 236403
• Molecular Formular: C16H14FN3O2
• Molecular Mass: 299.2996632
• Monoisotopic Mass: 299.10700492
• SMILES: c1(nc(no1)CCOc1ccccc1)c1c(ccc(c1)F)N
• Canonical SMILES: Fc1ccc(c(c1)c1onc(n1)CCOc1ccccc1)N
• InChI: InChI=1S/C16H14FN3O2/c17-11-6-7-14(18)13(10-11)16-19-15(20-22-16)8-9-21-12-4-2-1-3-5-12/h1-7,10H,8-9,18H2
• InChIKey: RGHFECUBQNSNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
• IUPAC Traditional name: 4-fluoro-2-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
• Synonyms: 4-fluoro-2-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]aniline

Database IDs

• MDL Number: MFCD22196579
• PubChem SID: 164292313
• PubChem CID: 71755702

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4021165
• LogD (pH = 7.4): 3.4021564
• Log P: 3.4021568
• Molar Refractivity: 91.9784 cm^3
• Polarizability: 30.407143 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.66

Product Information

• Purity: 95%