2-(benzyloxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19728
• Molecular Formular: C14H12F3NO
• Molecular Mass: 267.2463896
• Monoisotopic Mass: 267.08709867
• SMILES: C(c1cc(c(OCc2ccccc2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1OCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO/c15-14(16,17)11-6-7-13(12(18)8-11)19-9-10-4-2-1-3-5-10/h1-8H,9,18H2
• InChIKey: VKHDZWQPEGTTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(benzyloxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(Benzyloxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD01199528
• PubChem SID: 160983035
• PubChem CID: 685186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5859299
• LogD (pH = 7.4): 3.5889318
• Log P: 3.5889702
• Molar Refractivity: 67.8079 cm^3
• Polarizability: 24.60182 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