(furan-2-ylmethyl)(2,2,2-trifluoroethyl)amine

• ChemBase ID: 124731
• Molecular Formular: C7H8F3NO
• Molecular Mass: 179.1397296
• Monoisotopic Mass: 179.05579854
• SMILES: C(F)(F)(F)CNCc1occc1
• Canonical SMILES: FC(CNCc1ccco1)(F)F
• InChI: InChI=1S/C7H8F3NO/c8-7(9,10)5-11-4-6-2-1-3-12-6/h1-3,11H,4-5H2
• InChIKey: XTJFHYAWTNYDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)(2,2,2-trifluoroethyl)amine
• Synonyms: 2,2,2-trifluoro-N-(furan-2-ylmethyl)ethanamine; N-(2-furylmethyl)-N-(2,2,2-trifluoroethyl)amine

Database IDs

• MDL Number: MFCD06680128
• PubChem SID: 162219084
• PubChem CID: 4961897

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5404602
• LogD (pH = 7.4): 1.5468553
• Log P: 1.5469376
• Molar Refractivity: 37.147 cm^3
• Polarizability: 13.724533 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.974

Product Information

• Purity: 95%