2,2,2-trifluoro-N-(6-hydroxyhexyl)acetamide

• ChemBase ID: 152557
• Molecular Formular: C8H14F3NO2
• Molecular Mass: 213.1974696
• Monoisotopic Mass: 213.09766335
• SMILES: C(CCCO)CCNC(=O)C(F)(F)F
• Canonical SMILES: OCCCCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C8H14F3NO2/c9-8(10,11)7(14)12-5-3-1-2-4-6-13/h13H,1-6H2,(H,12,14)
• InChIKey: BGCYSPBEPMOQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(6-hydroxyhexyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(6-hydroxyhexyl)acetamide
• Synonyms: 6-(Trifluoroacetamido)-1-hexanol; N-(6-Hydroxyhexyl)trifluoroacetamide; 6-(Trifluoroacetamido)hexanol; 6-(Trifluoroacetylamino)-1-hexanol; 6-[(Trifluoroacetyl)amino]hexanol; N-(Trifluoroacetyl)-6-amino-1-hexanol; N-(Trifluoroacetyl)hexanolamine; 6-(三氟乙酰氨基)-1-己醇; N-(6-羟基己基)三氟乙酰胺

Database IDs

• CAS Number: 40248-34-8
• MDL Number: MFCD00465535
• Beilstein Number: 1949232
• PubChem SID: 24889519; 162246702
• PubChem CID: 3627607

CALCULATED PROPERTIES

• Acid pKa: 6.4879575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.064635
• LogD (pH = 7.4): 0.42571852
• Log P: 1.1020741
• Molar Refractivity: 45.3771 cm^3
• Polarizability: 16.849264 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C8H14F3NO2

DETAILS

Sigma Aldrich - 91679

Other Notes
Employed for preparing libraries of oligosaccharides with an amino tether1,2
Packaging
1 g in poly tube