4-(2,4-difluorophenoxy)-3-fluoroaniline

• ChemBase ID: 20482
• Molecular Formular: C12H8F3NO
• Molecular Mass: 239.1932296
• Monoisotopic Mass: 239.05579854
• SMILES: O(c1c(cc(N)cc1)F)c1c(cc(cc1)F)F
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1ccc(cc1F)F
• InChI: InChI=1S/C12H8F3NO/c13-7-1-3-11(9(14)5-7)17-12-4-2-8(16)6-10(12)15/h1-6H,16H2
• InChIKey: OTXJYMNNLXASGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenoxy)-3-fluoroaniline
• IUPAC Traditional name: 4-(2,4-difluorophenoxy)-3-fluoroaniline
• Synonyms: 4-(2,4-Difluorophenoxy)-3-fluoroaniline

Database IDs

• MDL Number: MFCD08687556
• PubChem SID: 160983789
• PubChem CID: 26190235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0713077
• LogD (pH = 7.4): 3.072695
• Log P: 3.072713
• Molar Refractivity: 57.6484 cm^3
• Polarizability: 20.938435 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false