2-(aminomethyl)-1-(trifluoromethyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 282115
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: C1(C(C1)CN)(C(F)(F)F)C(=O)O
• Canonical SMILES: NCC1CC1(C(=O)O)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)5(4(11)12)1-3(5)2-10/h3H,1-2,10H2,(H,11,12)
• InChIKey: QOOLRFAADJQSLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-1-(trifluoromethyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(aminomethyl)-1-(trifluoromethyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(aminomethyl)-1-(trifluoromethyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16990767
• PubChem SID: 180667646
• PubChem CID: 50989757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9666628
• LogD (pH = 7.4): -1.9649451
• Log P: -1.9646022
• Molar Refractivity: 33.5342 cm^3
• Polarizability: 12.827621 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3221586

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.763

Product Information

• Purity: 95%