tert-butyl N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]carbamate

• ChemBase ID: 282139
• Molecular Formular: C10H16F3NO3
• Molecular Mass: 255.2341496
• Monoisotopic Mass: 255.10822804
• SMILES: C1(C(F)(F)F)(CC(C1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC(C1)(O)C(F)(F)F
• InChI: InChI=1S/C10H16F3NO3/c1-8(2,3)17-7(15)14-6-4-9(16,5-6)10(11,12)13/h6,16H,4-5H2,1-3H3,(H,14,15)
• InChIKey: VKIUORAPQPBASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]carbamate
• Synonyms: tert-butyl N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]carbamate

Database IDs

• MDL Number: MFCD16990792
• PubChem SID: 180667670
• PubChem CID: 50986471

CALCULATED PROPERTIES

• Acid pKa: 11.182702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1233293
• LogD (pH = 7.4): 1.1232587
• Log P: 1.1233301
• Molar Refractivity: 53.526 cm^3
• Polarizability: 20.530806 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.97

Product Information

• Purity: 95%