2-(2-chloro-5-methylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19739
• Molecular Formular: C14H11ClF3NO
• Molecular Mass: 301.6914496
• Monoisotopic Mass: 301.04812632
• SMILES: C(c1cc(c(Oc2c(ccc(c2)C)Cl)cc1)N)(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)Oc1ccc(cc1N)C(F)(F)F)Cl
• InChI: InChI=1S/C14H11ClF3NO/c1-8-2-4-10(15)13(6-8)20-12-5-3-9(7-11(12)19)14(16,17)18/h2-7H,19H2,1H3
• InChIKey: XJUKBAGJRXOMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-5-methylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2-chloro-5-methylphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(2-Chloro-5-methylphenoxy)-5-(trifluoromethyl)-phenylamine

Database IDs

• MDL Number: MFCD08687393
• PubChem SID: 160983046
• PubChem CID: 26189373

CALCULATED PROPERTIES

• Acid pKa: 19.821402
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6397896
• LogD (pH = 7.4): 4.6399198
• Log P: 4.6399217
• Molar Refractivity: 72.8189 cm^3
• Polarizability: 26.560127 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