N-(2,2,2-trifluoroethyl)-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 118005
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(CNc1cc2c(OCO2)cc1)(F)(F)F
• Canonical SMILES: FC(CNc1ccc2c(c1)OCO2)(F)F
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)4-13-6-1-2-7-8(3-6)15-5-14-7/h1-3,13H,4-5H2
• InChIKey: VLRYFHCGVSGKRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)-2H-1,3-benzodioxol-5-amine
• Synonyms: N-(2,2,2-trifluoroethyl)-1,3-benzodioxol-5-amine

Database IDs

• MDL Number: MFCD11154431
• PubChem SID: 162098653
• PubChem CID: 20356992

CALCULATED PROPERTIES

• Acid pKa: 16.134817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0242672
• LogD (pH = 7.4): 2.0243526
• Log P: 2.0243537
• Molar Refractivity: 47.4688 cm^3
• Polarizability: 17.121626 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.02076

Product Information

• Purity: 95+%