methyl (2Z)-3-amino-4,4,4-trifluorobut-2-enoate

• ChemBase ID: 180057
• Molecular Formular: C5H6F3NO2
• Molecular Mass: 169.1018496
• Monoisotopic Mass: 169.0350631
• SMILES: C(=O)(/C=C(/C(F)(F)F)\N)OC
• Canonical SMILES: COC(=O)/C=C(/C(F)(F)F)\N
• InChI: InChI=1S/C5H6F3NO2/c1-11-4(10)2-3(9)5(6,7)8/h2H,9H2,1H3/b3-2-
• InChIKey: DOGMZMZKOSVDNE-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-3-amino-4,4,4-trifluorobut-2-enoate
• IUPAC Traditional name: methyl (2Z)-3-amino-4,4,4-trifluorobut-2-enoate
• Synonyms: Methyl 3-Amino-4,4,4-Trifluorocrotonate

Database IDs

• CAS Number: 107638-19-7
• PubChem SID: 164235967
• PubChem CID: 9989634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35520855
• LogD (pH = 7.4): 0.35520896
• Log P: 0.35520896
• Molar Refractivity: 32.2163 cm^3
• Polarizability: 11.368498 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true