tert-butyl N-(4-amino-5,5,5-trifluoropentyl)carbamate

• ChemBase ID: 282792
• Molecular Formular: C10H19F3N2O2
• Molecular Mass: 256.2652696
• Monoisotopic Mass: 256.13986252
• SMILES: C(C(N)CCCNC(=O)OC(C)(C)C)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC(C(F)(F)F)N
• InChI: InChI=1S/C10H19F3N2O2/c1-9(2,3)17-8(16)15-6-4-5-7(14)10(11,12)13/h7H,4-6,14H2,1-3H3,(H,15,16)
• InChIKey: DGXQGIRLKBTEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-amino-5,5,5-trifluoropentyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-amino-5,5,5-trifluoropentyl)carbamate
• Synonyms: tert-butyl N-(4-amino-5,5,5-trifluoropentyl)carbamate

Database IDs

• MDL Number: MFCD20441672
• PubChem SID: 180668323
• PubChem CID: 54595518

CALCULATED PROPERTIES

• Acid pKa: 14.106575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4744242
• LogD (pH = 7.4): 1.6588985
• Log P: 1.6618404
• Molar Refractivity: 57.3719 cm^3
• Polarizability: 22.00448 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%