2-(2,3-dihydro-1H-inden-5-yloxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19779
• Molecular Formular: C16H14F3NO
• Molecular Mass: 293.2836696
• Monoisotopic Mass: 293.10274873
• SMILES: C(c1cc(c(Oc2cc3c(cc2)CCC3)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccc2c(c1)CCC2)C(F)(F)F
• InChI: InChI=1S/C16H14F3NO/c17-16(18,19)12-5-7-15(14(20)9-12)21-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3,20H2
• InChIKey: DNGWWKBYBDCUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yloxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yloxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(2,3-Dihydro-1H-inden-5-yloxy)-5-(trifluoromethyl)phenylamine

Database IDs

• MDL Number: MFCD08687596
• PubChem SID: 160983086
• PubChem CID: 19627054

CALCULATED PROPERTIES

• Acid pKa: 19.856749
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5299344
• LogD (pH = 7.4): 4.5301385
• Log P: 4.530141
• Molar Refractivity: 75.8541 cm^3
• Polarizability: 27.4496 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