6-(trifluoroacetamido)hexanoic acid

• ChemBase ID: 179043
• Molecular Formular: C8H12F3NO3
• Molecular Mass: 227.1809896
• Monoisotopic Mass: 227.07692791
• SMILES: OC(=O)CCCCCNC(=O)C(F)(F)F
• Canonical SMILES: OC(=O)CCCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C8H12F3NO3/c9-8(10,11)7(15)12-5-3-1-2-4-6(13)14/h1-5H2,(H,12,15)(H,13,14)
• InChIKey: FGUZMCXMRNWZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoroacetamido)hexanoic acid
• IUPAC Traditional name: 6-(trifluoroacetamido)hexanoic acid
• Synonyms: 6-(Trifluoroacetamido)hexanoic Acid; 6-(N-Trifluoroacetyl)aminocaproic Acid

Database IDs

• CAS Number: 407-91-0
• PubChem SID: 164234953
• PubChem CID: 303593

CALCULATED PROPERTIES

• Acid pKa: 4.1534753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1868325
• LogD (pH = 7.4): -2.5238762
• Log P: 1.218511
• Molar Refractivity: 45.1138 cm^3
• Polarizability: 16.92158 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 84-85°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T786780

An amino reactive heterobifunctional crosslinking reagent.