2-amino-2-(trifluoromethyl)pent-4-enoic acid

• ChemBase ID: 94600
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: O=C(C(N)(CC=C)C(F)(F)F)O
• Canonical SMILES: C=CCC(C(F)(F)F)(C(=O)O)N
• InChI: InChI=1S/C6H8F3NO2/c1-2-3-5(10,4(11)12)6(7,8)9/h2H,1,3,10H2,(H,11,12)
• InChIKey: MRIDMQLMUYGBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(trifluoromethyl)pent-4-enoic acid
• IUPAC Traditional name: 2-amino-2-(trifluoromethyl)pent-4-enoic acid
• Synonyms: 2-Amino-2-(trifluoromethyl)pent-4-enoic acid 97%; 2-amino-2-(trifluoromethyl)pent-4-enoic acid

Database IDs

• MDL Number: MFCD07777238
• PubChem SID: 162081254
• PubChem CID: 10751369

CALCULATED PROPERTIES

• Acid pKa: 1.6202154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89911515
• LogD (pH = 7.4): -2.2333257
• Log P: -0.29059243
• Molar Refractivity: 35.0812 cm^3
• Polarizability: 13.227044 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.735

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%