tert-butyl N-[4-amino-3-(trifluoromethyl)butyl]carbamate

• ChemBase ID: 282793
• Molecular Formular: C10H19F3N2O2
• Molecular Mass: 256.2652696
• Monoisotopic Mass: 256.13986252
• SMILES: C(C(CN)CCNC(=O)OC(C)(C)C)(F)(F)F
• Canonical SMILES: NCC(C(F)(F)F)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19F3N2O2/c1-9(2,3)17-8(16)15-5-4-7(6-14)10(11,12)13/h7H,4-6,14H2,1-3H3,(H,15,16)
• InChIKey: UKAOODOCYCWEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-amino-3-(trifluoromethyl)butyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-amino-3-(trifluoromethyl)butyl]carbamate
• Synonyms: tert-butyl N-[4-amino-3-(trifluoromethyl)butyl]carbamate

Database IDs

• MDL Number: MFCD20441673
• PubChem SID: 180668324
• PubChem CID: 54595519

CALCULATED PROPERTIES

• Acid pKa: 14.078733
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9864441
• LogD (pH = 7.4): -1.0288543
• Log P: 1.1789091
• Molar Refractivity: 57.5041 cm^3
• Polarizability: 22.004108 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.952

Product Information

• Purity: 95%