(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2,2,2-trifluoroethyl)amine hydrochloride

• ChemBase ID: 261248
• Molecular Formular: C11H13ClF3NO2
• Molecular Mass: 283.6746296
• Monoisotopic Mass: 283.058691
• SMILES: C(F)(F)(F)CNCc1cc2c(OCCO2)cc1.Cl
• Canonical SMILES: FC(CNCc1ccc2c(c1)OCCO2)(F)F.Cl
• InChI: InChI=1S/C11H12F3NO2.ClH/c12-11(13,14)7-15-6-8-1-2-9-10(5-8)17-4-3-16-9;/h1-2,5,15H,3-4,6-7H2;1H
• InChIKey: VDLVPMSFVUDRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2,2,2-trifluoroethyl)amine hydrochloride
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2,2,2-trifluoroethyl)amine hydrochloride
• Synonyms: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2,2,2-trifluoroethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD12912832
• PubChem SID: 164317158
• PubChem CID: 45791751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9490918
• LogD (pH = 7.4): 1.9991465
• Log P: 1.9998235
• Molar Refractivity: 55.7135 cm^3
• Polarizability: 21.04654 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%