4-(2-ethylphenoxy)-3-fluoroaniline

• ChemBase ID: 20446
• Molecular Formular: C14H14FNO
• Molecular Mass: 231.2654632
• Monoisotopic Mass: 231.10594229
• SMILES: O(c1c(cc(N)cc1)F)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1Oc1ccc(cc1F)N
• InChI: InChI=1S/C14H14FNO/c1-2-10-5-3-4-6-13(10)17-14-8-7-11(16)9-12(14)15/h3-9H,2,16H2,1H3
• InChIKey: GIXZQTITMNTJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethylphenoxy)-3-fluoroaniline
• IUPAC Traditional name: 4-(2-ethylphenoxy)-3-fluoroaniline
• Synonyms: 4-(2-Ethylphenoxy)-3-fluoroaniline

Database IDs

• MDL Number: MFCD08687767
• PubChem SID: 160983753
• PubChem CID: 26190182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7412436
• LogD (pH = 7.4): 3.7452478
• Log P: 3.745299
• Molar Refractivity: 66.8578 cm^3
• Polarizability: 25.048782 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false