2-(2,5-dimethylphenoxy)-5-fluoroaniline

• ChemBase ID: 19984
• Molecular Formular: C14H14FNO
• Molecular Mass: 231.2654632
• Monoisotopic Mass: 231.10594229
• SMILES: c1(Oc2c(cc(cc2)F)N)c(ccc(c1)C)C
• Canonical SMILES: Fc1ccc(c(c1)N)Oc1cc(C)ccc1C
• InChI: InChI=1S/C14H14FNO/c1-9-3-4-10(2)14(7-9)17-13-6-5-11(15)8-12(13)16/h3-8H,16H2,1-2H3
• InChIKey: BDDRIAYSUSZFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenoxy)-5-fluoroaniline
• IUPAC Traditional name: 2-(2,5-dimethylphenoxy)-5-fluoroaniline
• Synonyms: 2-(2,5-Dimethylphenoxy)-5-fluoroaniline

Database IDs

• MDL Number: MFCD08687621
• PubChem SID: 160983291
• PubChem CID: 19627136

CALCULATED PROPERTIES

• Acid pKa: 19.130306
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8139884
• LogD (pH = 7.4): 3.8141496
• Log P: 3.8141518
• Molar Refractivity: 67.298 cm^3
• Polarizability: 24.97432 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false