2-[(4-chloronaphthalen-1-yl)oxy]-5-fluoroaniline

• ChemBase ID: 20019
• Molecular Formular: C16H11ClFNO
• Molecular Mass: 287.7160432
• Monoisotopic Mass: 287.05131988
• SMILES: c1(c2c(c(cc1)Cl)cccc2)Oc1c(cc(cc1)F)N
• Canonical SMILES: Fc1ccc(c(c1)N)Oc1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C16H11ClFNO/c17-13-6-8-15(12-4-2-1-3-11(12)13)20-16-7-5-10(18)9-14(16)19/h1-9H,19H2
• InChIKey: DSTUUKQWGRGLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloronaphthalen-1-yl)oxy]-5-fluoroaniline
• IUPAC Traditional name: 2-[(4-chloronaphthalen-1-yl)oxy]-5-fluoroaniline
• Synonyms: 2-[(4-Chloro-1-naphthyl)oxy]-5-fluorophenylamine

Database IDs

• MDL Number: MFCD08687408
• PubChem SID: 160983326
• PubChem CID: 26189680

CALCULATED PROPERTIES

• Acid pKa: 19.119581
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.380713
• LogD (pH = 7.4): 4.380829
• Log P: 4.3808303
• Molar Refractivity: 78.4706 cm^3
• Polarizability: 30.815718 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false