4-(benzyloxy)-2-(trifluoromethyl)aniline

• ChemBase ID: 20264
• Molecular Formular: C14H12F3NO
• Molecular Mass: 267.2463896
• Monoisotopic Mass: 267.08709867
• SMILES: c1(C(F)(F)F)c(ccc(c1)OCc1ccccc1)N
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C14H12F3NO/c15-14(16,17)12-8-11(6-7-13(12)18)19-9-10-4-2-1-3-5-10/h1-8H,9,18H2
• InChIKey: ZOHOKXVMEHZESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(benzyloxy)-2-(trifluoromethyl)aniline
• Synonyms: 4-(Benzyloxy)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08686880
• PubChem SID: 160983571
• PubChem CID: 19959074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5873854
• LogD (pH = 7.4): 3.5889502
• Log P: 3.5889702
• Molar Refractivity: 67.8079 cm^3
• Polarizability: 24.600739 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false