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

• ChemBase ID: 28860
• Molecular Formular: C22H30FNO
• Molecular Mass: 343.4781032
• Monoisotopic Mass: 343.23114281
• SMILES: c1(cc(C(C)(C)C)ccc1OCCNc1ccc(F)cc1)C(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)NCCOc1ccc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C22H30FNO/c1-21(2,3)16-7-12-20(19(15-16)22(4,5)6)25-14-13-24-18-10-8-17(23)9-11-18/h7-12,15,24H,13-14H2,1-6H3
• InChIKey: INOZNEOCKAGAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687554
• PubChem SID: 160992167
• PubChem CID: 28308024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.2997904
• LogD (pH = 7.4): 6.3225894
• Log P: 6.322888
• Molar Refractivity: 104.3522 cm^3
• Polarizability: 39.654694 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false