2-(3-methylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19759
• Molecular Formular: C14H12F3NO
• Molecular Mass: 267.2463896
• Monoisotopic Mass: 267.08709867
• SMILES: C(c1cc(c(Oc2cc(ccc2)C)cc1)N)(F)(F)F
• Canonical SMILES: Cc1cccc(c1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO/c1-9-3-2-4-11(7-9)19-13-6-5-10(8-12(13)18)14(15,16)17/h2-8H,18H2,1H3
• InChIKey: QRUSKLPDISMZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(3-methylphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(3-Methylphenoxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08688334
• PubChem SID: 160983066
• PubChem CID: 17605624

CALCULATED PROPERTIES

• Acid pKa: 19.854805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.035686
• LogD (pH = 7.4): 4.0358744
• Log P: 4.0358768
• Molar Refractivity: 68.0141 cm^3
• Polarizability: 24.586958 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false