4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 20187
• Molecular Formular: C12H15ClF3NO2
• Molecular Mass: 297.7012096
• Monoisotopic Mass: 297.07434107
• SMILES: c1(C(F)(F)F)c(OCC2OCCC2)ccc(c1)N.Cl
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)OCC1CCCO1.Cl
• InChI: InChI=1S/C12H14F3NO2.ClH/c13-12(14,15)10-6-8(16)3-4-11(10)18-7-9-2-1-5-17-9;/h3-4,6,9H,1-2,5,7,16H2;1H
• InChIKey: AQLMXYWBHGADSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-(oxolan-2-ylmethoxy)-3-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-(Tetrahydro-2-furanylmethoxy)-3-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD09800631
• PubChem SID: 160983494
• PubChem CID: 45075270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2656837
• LogD (pH = 7.4): 2.2828627
• Log P: 2.283086
• Molar Refractivity: 61.45 cm^3
• Polarizability: 22.506454 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false