tert-butyl N-(5-amino-1,1,1-trifluoropentan-2-yl)carbamate

• ChemBase ID: 282795
• Molecular Formular: C10H19F3N2O2
• Molecular Mass: 256.2652696
• Monoisotopic Mass: 256.13986252
• SMILES: C(C(NC(=O)OC(C)(C)C)CCCN)(F)(F)F
• Canonical SMILES: NCCCC(C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19F3N2O2/c1-9(2,3)17-8(16)15-7(5-4-6-14)10(11,12)13/h7H,4-6,14H2,1-3H3,(H,15,16)
• InChIKey: MEEAYJYWIZLZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-amino-1,1,1-trifluoropentan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-amino-1,1,1-trifluoropentan-2-yl)carbamate
• Synonyms: tert-butyl N-(5-amino-1,1,1-trifluoropentan-2-yl)carbamate

Database IDs

• MDL Number: MFCD20441675
• PubChem SID: 180668326
• PubChem CID: 54595521

CALCULATED PROPERTIES

• Acid pKa: 10.944872
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3526522
• LogD (pH = 7.4): -0.7212072
• Log P: 1.3466816
• Molar Refractivity: 57.3719 cm^3
• Polarizability: 22.004488 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%