2-amino-2-[2-(trifluoromethyl)cyclopropyl]acetic acid

• ChemBase ID: 281926
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: C1(C(C1)C(F)(F)F)C(C(=O)O)N
• Canonical SMILES: NC(C1CC1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)3-1-2(3)4(10)5(11)12/h2-4H,1,10H2,(H,11,12)
• InChIKey: BGBDUIBQMMKKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[2-(trifluoromethyl)cyclopropyl]acetic acid
• IUPAC Traditional name: amino[2-(trifluoromethyl)cyclopropyl]acetic acid
• Synonyms: 2-amino-2-[2-(trifluoromethyl)cyclopropyl]acetic acid

Database IDs

• MDL Number: MFCD16547745
• PubChem SID: 180667457
• PubChem CID: 47003579

CALCULATED PROPERTIES

• Acid pKa: 1.6462729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8532113
• LogD (pH = 7.4): -1.8559296
• Log P: -1.8532532
• Molar Refractivity: 33.0972 cm^3
• Polarizability: 12.827393 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.017

Product Information

• Purity: 95%