2-(4-chloro-3,5-dimethylphenoxy)-5-fluoroaniline

• ChemBase ID: 20003
• Molecular Formular: C14H13ClFNO
• Molecular Mass: 265.7105232
• Monoisotopic Mass: 265.06696994
• SMILES: c1(c(cc(Oc2c(cc(cc2)F)N)cc1C)C)Cl
• Canonical SMILES: Fc1ccc(c(c1)N)Oc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C14H13ClFNO/c1-8-5-11(6-9(2)14(8)15)18-13-4-3-10(16)7-12(13)17/h3-7H,17H2,1-2H3
• InChIKey: FJILJLCPFSYZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3,5-dimethylphenoxy)-5-fluoroaniline
• IUPAC Traditional name: 2-(4-chloro-3,5-dimethylphenoxy)-5-fluoroaniline
• Synonyms: 2-(4-Chloro-3,5-dimethylphenoxy)-5-fluoroaniline

Database IDs

• MDL Number: MFCD08687276
• PubChem SID: 160983310
• PubChem CID: 26189669

CALCULATED PROPERTIES

• Acid pKa: 19.132374
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4180875
• LogD (pH = 7.4): 4.4181952
• Log P: 4.418196
• Molar Refractivity: 72.1028 cm^3
• Polarizability: 26.854305 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