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

C15H19F8NO4 — CID 91748433

IUPAC2,2,2-trifluoroethyl 2-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCCC(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H19F8NO4/c1-2-3-4-5-6-7-10(25)24(8-11(26)28-9-13(16,17)18)12(27)14(19,20)15(21,22)23/h2-9H2,1H3
InChIKeyQNTQAXCHJZLGLX-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.01
Rot. Bonds10

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

2,2,2-trifluoroethyl 2-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (PubChem CID 91748433) has the molecular formula C15H19F8NO4 and a molecular weight of 429.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
PubChem CID91748433
Molecular FormulaC15H19F8NO4
Molecular Weight429.30 g/mol
Exact Mass429.12
IUPAC Name2,2,2-trifluoroethyl 2-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCCC(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H19F8NO4/c1-2-3-4-5-6-7-10(25)24(8-11(26)28-9-13(16,17)18)12(27)14(19,20)15(21,22)23/h2-9H2,1H3
InChIKeyQNTQAXCHJZLGLX-UHFFFAOYSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.01
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-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (CID 91748433) is 2,2,2-trifluoroethyl 2-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is CCCCCCCC(=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-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The InChIKey is QNTQAXCHJZLGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F8NO4/c1-2-3-4-5-6-7-10(25)24(8-11(26)28-9-13(16,17)18)12(27)14(19,20)15(21,22)23/h2-9H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
2,2,2-trifluoroethyl 2-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate has a molecular weight of 429.30 g/mol, XLogP of 4.01, 10 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-[octanoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is sourced from PubChem (CID 91748433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).