methyl 2-amino-2-(trifluoromethyl)but-3-ynoate

• ChemBase ID: 242972
• Molecular Formular: C6H6F3NO2
• Molecular Mass: 181.1125496
• Monoisotopic Mass: 181.0350631
• SMILES: C(C(F)(F)F)(C#C)(C(=O)OC)N
• Canonical SMILES: COC(=O)C(C(F)(F)F)(C#C)N
• InChI: InChI=1S/C6H6F3NO2/c1-3-5(10,4(11)12-2)6(7,8)9/h1H,10H2,2H3
• InChIKey: PASRXXSJNAMYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(trifluoromethyl)but-3-ynoate
• IUPAC Traditional name: methyl 2-amino-2-(trifluoromethyl)but-3-ynoate
• Synonyms: methyl 2-amino-2-(trifluoromethyl)but-3-ynoate

Database IDs

• MDL Number: MFCD07779900
• PubChem SID: 164298882
• PubChem CID: 57362543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4694379
• LogD (pH = 7.4): 0.46951106
• Log P: 0.46951202
• Molar Refractivity: 33.5128 cm^3
• Polarizability: 12.672906 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.455

Product Information

• Purity: 95%