2-amino-3-(trifluoromethyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 281943
• Molecular Formular: C5H6F3NO2
• Molecular Mass: 169.1018496
• Monoisotopic Mass: 169.0350631
• SMILES: C1(C(C1N)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C1C(C1C(F)(F)F)N
• InChI: InChI=1S/C5H6F3NO2/c6-5(7,8)2-1(3(2)9)4(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: VFCOHCKZQKQOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-amino-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
• Synonyms: trans-2-amino-3-(trifluoromethyl)cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD16547764
• PubChem SID: 180667474
• PubChem CID: 47003602

CALCULATED PROPERTIES

• Acid pKa: 2.9417322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6283317
• LogD (pH = 7.4): -2.6286376
• Log P: -2.6277072
• Molar Refractivity: 28.4684 cm^3
• Polarizability: 11.088288 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.413

Product Information

• Purity: 95%