4-(furan-2-ylmethoxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 20183
• Molecular Formular: C12H10F3NO2
• Molecular Mass: 257.2085096
• Monoisotopic Mass: 257.06636323
• SMILES: c1(C(F)(F)F)c(OCc2occc2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)OCc1ccco1
• InChI: InChI=1S/C12H10F3NO2/c13-12(14,15)10-6-8(16)3-4-11(10)18-7-9-2-1-5-17-9/h1-6H,7,16H2
• InChIKey: QOEYYHHPNDDOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(furan-2-ylmethoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-(2-Furylmethoxy)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687936
• PubChem SID: 160983490
• PubChem CID: 26189755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6376262
• LogD (pH = 7.4): 2.649069
• Log P: 2.649217
• Molar Refractivity: 60.1988 cm^3
• Polarizability: 21.645311 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false