2-(3-chloro-4-fluorophenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19752
• Molecular Formular: C13H8ClF4NO
• Molecular Mass: 305.6553328
• Monoisotopic Mass: 305.02305444
• SMILES: C(c1cc(c(Oc2cc(c(cc2)F)Cl)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccc(c(c1)Cl)F)C(F)(F)F
• InChI: InChI=1S/C13H8ClF4NO/c14-9-6-8(2-3-10(9)15)20-12-4-1-7(5-11(12)19)13(16,17)18/h1-6H,19H2
• InChIKey: BXCMXXDAPNMQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-fluorophenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(3-chloro-4-fluorophenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(3-Chloro-4-fluorophenoxy)-5-(trifluoromethyl)-phenylamine

Database IDs

• MDL Number: MFCD08687332
• PubChem SID: 160983059
• PubChem CID: 26189386

CALCULATED PROPERTIES

• Acid pKa: 19.854328
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.269106
• LogD (pH = 7.4): 4.269201
• Log P: 4.269202
• Molar Refractivity: 67.9941 cm^3
• Polarizability: 24.673828 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