tert-butyl N-[1-(trifluoromethyl)cyclopropyl]carbamate

• ChemBase ID: 799781
• Molecular Formular: C9H14F3NO2
• Molecular Mass: 225.2081696
• Monoisotopic Mass: 225.09766335
• SMILES: N(C(=O)OC(C)(C)C)C1(CC1)C(F)(F)F
• Canonical SMILES: O=C(NC1(CC1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C9H14F3NO2/c1-7(2,3)15-6(14)13-8(4-5-8)9(10,11)12/h4-5H2,1-3H3,(H,13,14)
• InChIKey: GHEKGGDYVHWSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(trifluoromethyl)cyclopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(trifluoromethyl)cyclopropyl]carbamate
• Synonyms: tert-butyl 1-(trifluoromethyl)cyclopropylcarbamate

Database IDs

• CAS Number: 902494-31-9

CALCULATED PROPERTIES

• Acid pKa: 10.455583
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2110639
• LogD (pH = 7.4): 2.2107296
• Log P: 2.211068
• Molar Refractivity: 47.3427 cm^3
• Polarizability: 18.01562 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%