methyl 2-(trifluoromethyl)aziridine-2-carboxylate

• ChemBase ID: 281472
• Molecular Formular: C5H6F3NO2
• Molecular Mass: 169.1018496
• Monoisotopic Mass: 169.0350631
• SMILES: C1(NC1)(C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)C1(NC1)C(F)(F)F
• InChI: InChI=1S/C5H6F3NO2/c1-11-3(10)4(2-9-4)5(6,7)8/h9H,2H2,1H3
• InChIKey: UMLZQFLDTFSGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(trifluoromethyl)aziridine-2-carboxylate
• IUPAC Traditional name: methyl 2-(trifluoromethyl)aziridine-2-carboxylate
• Synonyms: methyl 2-(trifluoromethyl)aziridine-2-carboxylate

Database IDs

• MDL Number: MFCD12913259
• PubChem SID: 180667003
• PubChem CID: 45792613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5024844
• LogD (pH = 7.4): 0.5024844
• Log P: 0.5024844
• Molar Refractivity: 28.7382 cm^3
• Polarizability: 11.290844 Å^3
• Polar Surface Area: 48.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.331

Product Information

• Purity: 95%