5-{[(tert-butoxy)carbonyl]amino}-6,6,6-trifluorohexanoic acid

• ChemBase ID: 282272
• Molecular Formular: C11H18F3NO4
• Molecular Mass: 285.2601296
• Monoisotopic Mass: 285.11879272
• SMILES: C(C(NC(=O)OC(C)(C)C)CCCC(=O)O)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(F)(F)F)CCCC(=O)O
• InChI: InChI=1S/C11H18F3NO4/c1-10(2,3)19-9(18)15-7(11(12,13)14)5-4-6-8(16)17/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: UZXKBFDRJWENDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}-6,6,6-trifluorohexanoic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]-6,6,6-trifluorohexanoic acid
• Synonyms: 5-{[(tert-butoxy)carbonyl]amino}-6,6,6-trifluorohexanoic acid

Database IDs

• MDL Number: MFCD17977164
• PubChem SID: 180667803
• PubChem CID: 50986459

CALCULATED PROPERTIES

• Acid pKa: 3.958343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7802107
• LogD (pH = 7.4): -0.85292304
• Log P: 2.3297276
• Molar Refractivity: 60.0521 cm^3
• Polarizability: 23.045488 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%