4-(4-chloro-3,5-dimethylphenoxy)-2-(trifluoromethyl)aniline

• ChemBase ID: 20304
• Molecular Formular: C15H13ClF3NO
• Molecular Mass: 315.7180296
• Monoisotopic Mass: 315.06377638
• SMILES: c1(C(F)(F)F)c(ccc(c1)Oc1cc(c(c(c1)C)Cl)C)N
• Canonical SMILES: Cc1cc(Oc2ccc(c(c2)C(F)(F)F)N)cc(c1Cl)C
• InChI: InChI=1S/C15H13ClF3NO/c1-8-5-11(6-9(2)14(8)16)21-10-3-4-13(20)12(7-10)15(17,18)19/h3-7H,20H2,1-2H3
• InChIKey: VPSWKTZBJOWLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687287
• PubChem SID: 160983611
• PubChem CID: 26189947

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1530457
• LogD (pH = 7.4): 5.1533394
• Log P: 5.153343
• Molar Refractivity: 77.8601 cm^3
• Polarizability: 28.279856 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false