3-fluoro-4-(quinolin-4-yloxy)aniline

• ChemBase ID: 274220
• Molecular Formular: C15H11FN2O
• Molecular Mass: 254.2590432
• Monoisotopic Mass: 254.0855412
• SMILES: c1(Oc2c(cc(N)cc2)F)c2c(ncc1)cccc2
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1ccnc2c1cccc2
• InChI: InChI=1S/C15H11FN2O/c16-12-9-10(17)5-6-15(12)19-14-7-8-18-13-4-2-1-3-11(13)14/h1-9H,17H2
• InChIKey: GSGDTXRXYPIJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(quinolin-4-yloxy)aniline
• IUPAC Traditional name: 3-fluoro-4-(quinolin-4-yloxy)aniline
• Synonyms: 3-fluoro-4-(quinolin-4-yloxy)aniline

Database IDs

• MDL Number: MFCD13438149
• PubChem SID: 164330130
• PubChem CID: 52170535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7584586
• LogD (pH = 7.4): 2.9419897
• Log P: 2.9449637
• Molar Refractivity: 71.1369 cm^3
• Polarizability: 28.060917 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.123

Product Information

• Purity: 95%