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

• ChemBase ID: 20210
• Molecular Formular: C13H9ClF3NO
• Molecular Mass: 287.6648696
• Monoisotopic Mass: 287.03247625
• SMILES: c1(C(F)(F)F)c(Oc2cc(Cl)ccc2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Oc1cccc(c1)Cl
• InChI: InChI=1S/C13H9ClF3NO/c14-8-2-1-3-10(6-8)19-12-5-4-9(18)7-11(12)13(15,16)17/h1-7H,18H2
• InChIKey: IXXKBKWDKTUOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687453
• PubChem SID: 160983517
• PubChem CID: 17605597

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.123754
• LogD (pH = 7.4): 4.1264653
• Log P: 4.1265
• Molar Refractivity: 67.7777 cm^3
• Polarizability: 24.803009 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