4-[4-(butan-2-yl)phenoxy]-3-fluoroaniline

• ChemBase ID: 20471
• Molecular Formular: C16H18FNO
• Molecular Mass: 259.3186232
• Monoisotopic Mass: 259.13724242
• SMILES: c1(c(cc(N)cc1)F)Oc1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)Oc1ccc(cc1F)N)C
• InChI: InChI=1S/C16H18FNO/c1-3-11(2)12-4-7-14(8-5-12)19-16-9-6-13(18)10-15(16)17/h4-11H,3,18H2,1-2H3
• InChIKey: LBJQJZZUWCKOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(butan-2-yl)phenoxy]-3-fluoroaniline
• IUPAC Traditional name: 3-fluoro-4-[4-(sec-butyl)phenoxy]aniline
• Synonyms: 4-[4-(sec-Butyl)phenoxy]-3-fluorophenylamine

Database IDs

• MDL Number: MFCD08687184
• PubChem SID: 160983778
• PubChem CID: 45075287

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.473677
• LogD (pH = 7.4): 4.476846
• Log P: 4.4768867
• Molar Refractivity: 76.0074 cm^3
• Polarizability: 28.729715 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