4-[(7-chloroquinolin-4-yl)oxy]-3-fluoroaniline

• ChemBase ID: 269387
• Molecular Formular: C15H10ClFN2O
• Molecular Mass: 288.7041032
• Monoisotopic Mass: 288.04656885
• SMILES: c12c(Oc3c(cc(N)cc3)F)ccnc1cc(cc2)Cl
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C15H10ClFN2O/c16-9-1-3-11-13(7-9)19-6-5-14(11)20-15-4-2-10(18)8-12(15)17/h1-8H,18H2
• InChIKey: VSNSWGXNBFVTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(7-chloroquinolin-4-yl)oxy]-3-fluoroaniline
• IUPAC Traditional name: 4-[(7-chloroquinolin-4-yl)oxy]-3-fluoroaniline
• Synonyms: 4-[(7-chloroquinolin-4-yl)oxy]-3-fluoroaniline

Database IDs

• MDL Number: MFCD12572239
• PubChem SID: 164325297
• PubChem CID: 43259365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5126028
• LogD (pH = 7.4): 3.5485318
• Log P: 3.5490084
• Molar Refractivity: 75.9417 cm^3
• Polarizability: 29.926794 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.899

Product Information

• Purity: 95%