4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline hydrochloride

• ChemBase ID: 101834
• Molecular Formular: C13H9Cl2F4NO
• Molecular Mass: 342.1162728
• Monoisotopic Mass: 340.99973215
• SMILES: C(c1cc(c(Oc2cc(c(cc2)N)F)cc1)Cl)(F)(F)F.Cl
• Canonical SMILES: Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F.Cl
• InChI: InChI=1S/C13H8ClF4NO.ClH/c14-9-5-7(13(16,17)18)1-4-12(9)20-8-2-3-11(19)10(15)6-8;/h1-6H,19H2;1H
• InChIKey: BBBUNESZGCZWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline hydrochloride
• IUPAC Traditional name: 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline hydrochloride
• Synonyms: 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline hydrochloride

Database IDs

• CAS Number: 113674-95-6
• MDL Number: MFCD09702423
• PubChem SID: 162087992
• PubChem CID: 18525688

CALCULATED PROPERTIES

• Acid pKa: 19.93051
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.268971
• LogD (pH = 7.4): 4.2691994
• Log P: 4.269202
• Molar Refractivity: 67.9941 cm^3
• Polarizability: 24.666872 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%