2-[4-(butan-2-yl)phenoxy]-5-(trifluoromethyl)aniline

• ChemBase ID: 19773
• Molecular Formular: C17H18F3NO
• Molecular Mass: 309.3261296
• Monoisotopic Mass: 309.13404886
• SMILES: C(c1cc(c(Oc2ccc(cc2)C(CC)C)cc1)N)(F)(F)F
• Canonical SMILES: CCC(c1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3NO/c1-3-11(2)12-4-7-14(8-5-12)22-16-9-6-13(10-15(16)21)17(18,19)20/h4-11H,3,21H2,1-2H3
• InChIKey: PFIIVUUYHXBSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yl)phenoxy]-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-[4-(sec-butyl)phenoxy]-5-(trifluoromethyl)aniline
• Synonyms: 2-[4-(sec-Butyl)phenoxy]-5-(trifluoromethyl)-aniline

Database IDs

• MDL Number: MFCD08687209
• PubChem SID: 160983080
• PubChem CID: 45075241

CALCULATED PROPERTIES

• Acid pKa: 19.85697
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2118225
• LogD (pH = 7.4): 5.212031
• Log P: 5.2120333
• Molar Refractivity: 81.7647 cm^3
• Polarizability: 30.056059 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false