2-[4-(butan-2-yl)phenoxy]-5-fluoroaniline

• ChemBase ID: 20011
• Molecular Formular: C16H18FNO
• Molecular Mass: 259.3186232
• Monoisotopic Mass: 259.13724242
• SMILES: c1(c(cc(cc1)F)N)Oc1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)Oc1ccc(cc1N)F)C
• InChI: InChI=1S/C16H18FNO/c1-3-11(2)12-4-7-14(8-5-12)19-16-9-6-13(17)10-15(16)18/h4-11H,3,18H2,1-2H3
• InChIKey: WTPTZMOVXZMNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yl)phenoxy]-5-fluoroaniline
• IUPAC Traditional name: 5-fluoro-2-[4-(sec-butyl)phenoxy]aniline
• Synonyms: 2-[4-(sec-Butyl)phenoxy]-5-fluoroaniline

Database IDs

• MDL Number: MFCD08687183
• PubChem SID: 160983318
• PubChem CID: 45075247

CALCULATED PROPERTIES

• Acid pKa: 19.134672
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.476728
• LogD (pH = 7.4): 4.476885
• Log P: 4.4768867
• Molar Refractivity: 76.0074 cm^3
• Polarizability: 28.731703 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false