2-(4-tert-butylphenoxy)-5-fluoroaniline

• ChemBase ID: 20008
• Molecular Formular: C16H18FNO
• Molecular Mass: 259.3186232
• Monoisotopic Mass: 259.13724242
• SMILES: c1(c(cc(cc1)F)N)Oc1ccc(C(C)(C)C)cc1
• Canonical SMILES: Fc1ccc(c(c1)N)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H18FNO/c1-16(2,3)11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)18/h4-10H,18H2,1-3H3
• InChIKey: FUMTXLDEVQMLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)-5-fluoroaniline
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)-5-fluoroaniline
• Synonyms: 2-[4-(tert-Butyl)phenoxy]-5-fluorophenylamine

Database IDs

• MDL Number: MFCD08687186
• PubChem SID: 160983315
• PubChem CID: 26189672

CALCULATED PROPERTIES

• Acid pKa: 19.134563
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3321867
• LogD (pH = 7.4): 4.332363
• Log P: 4.332365
• Molar Refractivity: 75.8815 cm^3
• Polarizability: 28.731047 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