2,2,2-trifluoro-1-(furan-2-yl)ethan-1-amine

• ChemBase ID: 310376
• Molecular Formular: C6H6F3NO
• Molecular Mass: 165.1131496
• Monoisotopic Mass: 165.04014848
• SMILES: C(C(c1occc1)N)(F)(F)F
• Canonical SMILES: NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C6H6F3NO/c7-6(8,9)5(10)4-2-1-3-11-4/h1-3,5H,10H2
• InChIKey: LCIXZGVVXOBIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(furan-2-yl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(furan-2-yl)ethanamine
• Synonyms: 2,2,2-trifluoro-1-(furan-2-yl)ethanamine; 2,2,2-trifluoro-1-(2-furyl)ethanamine

Database IDs

• CAS Number: 65686-90-0
• MDL Number: MFCD05864524

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1676842
• LogD (pH = 7.4): 1.1740426
• Log P: 1.1741242
• Molar Refractivity: 32.0426 cm^3
• Polarizability: 11.954439 Å^3
• Polar Surface Area: 39.16 Å^2

PROPERTIES

Product Information

• Purity: 98%