2-(3-chlorophenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19751
• Molecular Formular: C13H9ClF3NO
• Molecular Mass: 287.6648696
• Monoisotopic Mass: 287.03247625
• SMILES: C(c1cc(c(Oc2cc(Cl)ccc2)cc1)N)(F)(F)F
• Canonical SMILES: Clc1cccc(c1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3NO/c14-9-2-1-3-10(7-9)19-12-5-4-8(6-11(12)18)13(15,16)17/h1-7H,18H2
• InChIKey: YNXIEBNQNJUWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(3-chlorophenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(3-Chlorophenoxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687449
• PubChem SID: 160983058
• PubChem CID: 17605626

CALCULATED PROPERTIES

• Acid pKa: 19.852112
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1263747
• LogD (pH = 7.4): 4.1264987
• Log P: 4.1265
• Molar Refractivity: 67.7777 cm^3
• Polarizability: 24.804214 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