[5-methyl-2-(trifluoromethyl)furan-3-yl]methanamine

• ChemBase ID: 95518
• Molecular Formular: C7H8F3NO
• Molecular Mass: 179.1397296
• Monoisotopic Mass: 179.05579854
• SMILES: o1c(c(cc1C)CN)C(F)(F)F
• Canonical SMILES: NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C7H8F3NO/c1-4-2-5(3-11)6(12-4)7(8,9)10/h2H,3,11H2,1H3
• InChIKey: ROYYYTOVBUUPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-2-(trifluoromethyl)furan-3-yl]methanamine
• IUPAC Traditional name: [5-methyl-2-(trifluoromethyl)furan-3-yl]methanamine
• Synonyms: 3-(Aminomethyl)-5-methyl-2-(trifluoromethyl)furan 97%; [5-methyl-2-(trifluoromethyl)-3-furyl]methylamine

Database IDs

• CAS Number: 306935-05-7
• MDL Number: MFCD02180792
• PubChem SID: 162082167
• PubChem CID: 2779900

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5735729
• LogD (pH = 7.4): -0.08219712
• Log P: 1.2366707
• Molar Refractivity: 38.0457 cm^3
• Polarizability: 13.648561 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%