N-[2-(4-tert-butylphenoxy)ethyl]-2-fluoroaniline

• ChemBase ID: 29169
• Molecular Formular: C18H22FNO
• Molecular Mass: 287.3717832
• Monoisotopic Mass: 287.16854255
• SMILES: C(c1ccc(cc1)OCCNc1c(F)cccc1)(C)(C)C
• Canonical SMILES: Fc1ccccc1NCCOc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H22FNO/c1-18(2,3)14-8-10-15(11-9-14)21-13-12-20-17-7-5-4-6-16(17)19/h4-11,20H,12-13H2,1-3H3
• InChIKey: RNFWXNFPGQORAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-tert-butylphenoxy)ethyl]-2-fluoroaniline
• IUPAC Traditional name: N-[2-(4-tert-butylphenoxy)ethyl]-2-fluoroaniline
• Synonyms: N-{2-[4-(tert-Butyl)phenoxy]ethyl}-2-fluoroaniline

Database IDs

• MDL Number: MFCD10687793
• PubChem SID: 160992476
• PubChem CID: 28308432

CALCULATED PROPERTIES

• Acid pKa: 16.49345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7772317
• LogD (pH = 7.4): 4.7778244
• Log P: 4.7778316
• Molar Refractivity: 85.6863 cm^3
• Polarizability: 32.360817 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false