2-amino-3-[2-(trifluoromethyl)cyclopropyl]propanoic acid

• ChemBase ID: 281927
• Molecular Formular: C7H10F3NO2
• Molecular Mass: 197.1550096
• Monoisotopic Mass: 197.06636323
• SMILES: C1(C(C1)CC(C(=O)O)N)C(F)(F)F
• Canonical SMILES: NC(C(=O)O)CC1CC1C(F)(F)F
• InChI: InChI=1S/C7H10F3NO2/c8-7(9,10)4-1-3(4)2-5(11)6(12)13/h3-5H,1-2,11H2,(H,12,13)
• InChIKey: JCKLKUADZZXOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[2-(trifluoromethyl)cyclopropyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[2-(trifluoromethyl)cyclopropyl]propanoic acid
• Synonyms: 2-amino-3-[2-(trifluoromethyl)cyclopropyl]propanoic acid

Database IDs

• MDL Number: MFCD16547746
• PubChem SID: 180667458
• PubChem CID: 47003580

CALCULATED PROPERTIES

• Acid pKa: 1.8301691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4865628
• LogD (pH = 7.4): -1.489566
• Log P: -1.4865953
• Molar Refractivity: 37.7752 cm^3
• Polarizability: 14.583446 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.978

Product Information

• Purity: 95%