3-fluoro-4-(4-phenylphenoxy)aniline

• ChemBase ID: 20466
• Molecular Formular: C18H14FNO
• Molecular Mass: 279.3082632
• Monoisotopic Mass: 279.10594229
• SMILES: c1(c(cc(N)cc1)F)Oc1ccc(c2ccccc2)cc1
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H14FNO/c19-17-12-15(20)8-11-18(17)21-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12H,20H2
• InChIKey: ADFNQQDJRQQIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(4-phenylphenoxy)aniline
• IUPAC Traditional name: 3-fluoro-4-(4-phenylphenoxy)aniline
• Synonyms: 4-([1,1'-Biphenyl]-4-yloxy)-3-fluorophenylamine

Database IDs

• MDL Number: MFCD08686939
• PubChem SID: 160983773
• PubChem CID: 26190209

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4308124
• LogD (pH = 7.4): 4.4344873
• Log P: 4.4345345
• Molar Refractivity: 82.3518 cm^3
• Polarizability: 32.42206 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false