tert-butyl N-(3,3,3-trifluoropropyl)carbamate

• ChemBase ID: 237099
• Molecular Formular: C8H14F3NO2
• Molecular Mass: 213.1974696
• Monoisotopic Mass: 213.09766335
• SMILES: C(CCNC(=O)OC(C)(C)C)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(F)(F)F
• InChI: InChI=1S/C8H14F3NO2/c1-7(2,3)14-6(13)12-5-4-8(9,10)11/h4-5H2,1-3H3,(H,12,13)
• InChIKey: GCJVFCJZMWUURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3,3,3-trifluoropropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3,3,3-trifluoropropyl)carbamate
• Synonyms: tert-butyl N-(3,3,3-trifluoropropyl)carbamate

Database IDs

• MDL Number: MFCD21140583
• PubChem SID: 164293009
• PubChem CID: 65142651

CALCULATED PROPERTIES

• Acid pKa: 13.374666
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7868658
• LogD (pH = 7.4): 1.7868655
• Log P: 1.786866
• Molar Refractivity: 44.6937 cm^3
• Polarizability: 16.909214 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.851

Product Information

• Purity: 95%