4-[2-(2-methoxyethoxy)ethoxy]-2-(trifluoromethyl)aniline

• ChemBase ID: 20253
• Molecular Formular: C12H16F3NO3
• Molecular Mass: 279.2555496
• Monoisotopic Mass: 279.10822804
• SMILES: c1(C(F)(F)F)c(ccc(c1)OCCOCCOC)N
• Canonical SMILES: COCCOCCOc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C12H16F3NO3/c1-17-4-5-18-6-7-19-9-2-3-11(16)10(8-9)12(13,14)15/h2-3,8H,4-7,16H2,1H3
• InChIKey: YPKIOPJTLYURJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxyethoxy)ethoxy]-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-[2-(2-methoxyethoxy)ethoxy]-2-(trifluoromethyl)aniline
• Synonyms: 4-[2-(2-Methoxyethoxy)ethoxy]-2-(trifluoromethyl)-phenylamine

Database IDs

• MDL Number: MFCD08688032
• PubChem SID: 160983560
• PubChem CID: 26189854

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7691543
• LogD (pH = 7.4): 1.7705286
• Log P: 1.7705461
• Molar Refractivity: 65.2823 cm^3
• Polarizability: 23.973074 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false