4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 20302
• Molecular Formular: C13H10Cl2F3NO
• Molecular Mass: 324.1258096
• Monoisotopic Mass: 323.00915397
• SMILES: c1(C(F)(F)F)c(ccc(c1)Oc1ccc(Cl)cc1)N.Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(c(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C13H9ClF3NO.ClH/c14-8-1-3-9(4-2-8)19-10-5-6-12(18)11(7-10)13(15,16)17;/h1-7H,18H2;1H
• InChIKey: VUSOTTHAMWOCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-(4-Chlorophenoxy)-2-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD09800633
• PubChem SID: 160983609
• PubChem CID: 45075280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1262584
• LogD (pH = 7.4): 4.1264973
• Log P: 4.1265
• Molar Refractivity: 67.7777 cm^3
• Polarizability: 24.795712 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