1-amino-3,3-bis(trifluoromethyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 262820
• Molecular Formular: C7H7F6NO2
• Molecular Mass: 251.1263992
• Monoisotopic Mass: 251.03809779
• SMILES: C1(C(F)(F)F)(C(F)(F)F)CC(C1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CC(C1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H7F6NO2/c8-6(9,10)5(7(11,12)13)1-4(14,2-5)3(15)16/h1-2,14H2,(H,15,16)
• InChIKey: ONPSOWLACVUROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480491
• PubChem SID: 164318730
• PubChem CID: 50989624

CALCULATED PROPERTIES

• Acid pKa: 0.9568175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.95588964
• LogD (pH = 7.4): -0.9589735
• Log P: -0.9558849
• Molar Refractivity: 38.7441 cm^3
• Polarizability: 14.665731 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.227

Product Information

• Purity: 95%