2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

C13H15F8NO4 — CID 91748431

IUPAC2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCC(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F8NO4/c1-2-3-4-5-8(23)22(6-9(24)26-7-11(14,15)16)10(25)12(17,18)13(19,20)21/h2-7H2,1H3
InChIKeyHJCYPTXJAGTRKZ-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.22
Rot. Bonds8

About 2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (PubChem CID 91748431) has the molecular formula C13H15F8NO4 and a molecular weight of 401.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
PubChem CID91748431
Molecular FormulaC13H15F8NO4
Molecular Weight401.25 g/mol
Exact Mass401.09
IUPAC Name2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCC(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F8NO4/c1-2-3-4-5-8(23)22(6-9(24)26-7-11(14,15)16)10(25)12(17,18)13(19,20)21/h2-7H2,1H3
InChIKeyHJCYPTXJAGTRKZ-UHFFFAOYSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (CID 91748431) is 2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is CCCCCC(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The InChIKey is HJCYPTXJAGTRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F8NO4/c1-2-3-4-5-8(23)22(6-9(24)26-7-11(14,15)16)10(25)12(17,18)13(19,20)21/h2-7H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate has a molecular weight of 401.25 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[hexanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is sourced from PubChem (CID 91748431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).