3-amino-3-(trifluoromethyl)cyclobutane-1-carboxylic acid hydrochloride

• ChemBase ID: 273192
• Molecular Formular: C6H9ClF3NO2
• Molecular Mass: 219.5893696
• Monoisotopic Mass: 219.02739087
• SMILES: C1(C(F)(F)F)(CC(C(=O)O)C1)N.Cl
• Canonical SMILES: OC(=O)C1CC(C1)(N)C(F)(F)F.Cl
• InChI: InChI=1S/C6H8F3NO2.ClH/c7-6(8,9)5(10)1-3(2-5)4(11)12;/h3H,1-2,10H2,(H,11,12);1H
• InChIKey: LHAVJFJEPBOBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(trifluoromethyl)cyclobutane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-amino-3-(trifluoromethyl)cyclobutane-1-carboxylic acid hydrochloride
• Synonyms: 3-amino-3-(trifluoromethyl)cyclobutane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18483286
• PubChem SID: 164329102
• PubChem CID: 54592779

CALCULATED PROPERTIES

• Acid pKa: 3.4692233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7198036
• LogD (pH = 7.4): -2.911309
• Log P: -1.5722568
• Molar Refractivity: 33.3106 cm^3
• Polarizability: 12.8278265 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.801

Product Information

• Purity: 95%