2-(2H-1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 55032
• Molecular Formular: C14H11ClF3NO3
• Molecular Mass: 333.6902496
• Monoisotopic Mass: 333.03795556
• SMILES: C(c1cc(c(Oc2cc3c(OCO3)cc2)cc1)N)(F)(F)F.Cl
• Canonical SMILES: Nc1cc(ccc1Oc1ccc2c(c1)OCO2)C(F)(F)F.Cl
• InChI: InChI=1S/C14H10F3NO3.ClH/c15-14(16,17)8-1-3-11(10(18)5-8)21-9-2-4-12-13(6-9)20-7-19-12;/h1-6H,7,18H2;1H
• InChIKey: RIJAYGGBLPUNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-5-(trifluoromethyl)aniline hydrochloride
• Synonyms: [2-(1,3-Benzodioxol-5-yloxy)-5-(trifluoromethyl)-phenyl]amine hydrochloride

Database IDs

• MDL Number: MFCD09417032
• PubChem SID: 162059795
• PubChem CID: 17174986

CALCULATED PROPERTIES

• Acid pKa: 19.853636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1455512
• LogD (pH = 7.4): 3.1456873
• Log P: 3.145689
• Molar Refractivity: 68.7398 cm^3
• Polarizability: 25.452497 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false