4-(4-chlorophenoxy)-3-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 20223
• Molecular Formular: C13H10Cl2F3NO
• Molecular Mass: 324.1258096
• Monoisotopic Mass: 323.00915397
• SMILES: c1(C(F)(F)F)c(Oc2ccc(Cl)cc2)ccc(c1)N.Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1C(F)(F)F)N.Cl
• InChI: InChI=1S/C13H9ClF3NO.ClH/c14-8-1-4-10(5-2-8)19-12-6-3-9(18)7-11(12)13(15,16)17;/h1-7H,18H2;1H
• InChIKey: LUXRLDGATIGJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-3-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-(4-chlorophenoxy)-3-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-(4-Chlorophenoxy)-3-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD09475412
• PubChem SID: 160983530
• PubChem CID: 45075273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.123739
• LogD (pH = 7.4): 4.1264653
• Log P: 4.1265
• Molar Refractivity: 67.7777 cm^3
• Polarizability: 24.79551 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