N-[2-(2,4-dichlorophenoxy)ethyl]-2-fluoroaniline

• ChemBase ID: 29165
• Molecular Formular: C14H12Cl2FNO
• Molecular Mass: 300.1555832
• Monoisotopic Mass: 299.02799759
• SMILES: c1(cc(ccc1OCCNc1c(F)cccc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCCNc1ccccc1F
• InChI: InChI=1S/C14H12Cl2FNO/c15-10-5-6-14(11(16)9-10)19-8-7-18-13-4-2-1-3-12(13)17/h1-6,9,18H,7-8H2
• InChIKey: VXNZBFOESSJJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dichlorophenoxy)ethyl]-2-fluoroaniline
• IUPAC Traditional name: N-[2-(2,4-dichlorophenoxy)ethyl]-2-fluoroaniline
• Synonyms: N-[2-(2,4-Dichlorophenoxy)ethyl]-2-fluoroaniline

Database IDs

• MDL Number: MFCD10687789
• PubChem SID: 160992472
• PubChem CID: 28308427

CALCULATED PROPERTIES

• Acid pKa: 16.49337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4402647
• LogD (pH = 7.4): 4.4408574
• Log P: 4.440865
• Molar Refractivity: 76.63 cm^3
• Polarizability: 28.887094 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false