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

• ChemBase ID: 100597
• Molecular Formular: C6H6F3NO
• Molecular Mass: 165.1131496
• Monoisotopic Mass: 165.04014848
• SMILES: o1c(ccc1CN)C(F)(F)F
• Canonical SMILES: NCc1ccc(o1)C(F)(F)F
• InChI: InChI=1S/C6H6F3NO/c7-6(8,9)5-2-1-4(3-10)11-5/h1-2H,3,10H2
• InChIKey: MMOMFJIMQXUJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 868755-68-4
• MDL Number: MFCD03086222
• PubChem SID: 162086627
• PubChem CID: 18525918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4356368
• LogD (pH = 7.4): 0.25830504
• Log P: 0.9571105
• Molar Refractivity: 32.7735 cm^3
• Polarizability: 11.94473 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%