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

• ChemBase ID: 20211
• Molecular Formular: C13H8ClF4NO
• Molecular Mass: 305.6553328
• Monoisotopic Mass: 305.02305444
• SMILES: c1(C(F)(F)F)c(Oc2cc(c(cc2)F)Cl)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Oc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H8ClF4NO/c14-10-6-8(2-3-11(10)15)20-12-4-1-7(19)5-9(12)13(16,17)18/h1-6H,19H2
• InChIKey: WYHJBHSOMUJNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687334
• PubChem SID: 160983518
• PubChem CID: 26189796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2670884
• LogD (pH = 7.4): 4.2691755
• Log P: 4.269202
• Molar Refractivity: 67.9941 cm^3
• Polarizability: 24.672659 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