propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate

C13H17F7N2O4 — CID 91737576

IUPACpropyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7N2O4/c1-4-5-26-9(24)7-21(2)8(23)6-22(3)10(25)11(14,15)12(16,17)13(18,19)20/h4-7H2,1-3H3
InChIKeyOHFZVSXGCLXITR-UHFFFAOYSA-N
MW398.28 g/mol
LogP1.69
Rot. Bonds8

About propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate

propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate (PubChem CID 91737576) has the molecular formula C13H17F7N2O4 and a molecular weight of 398.28 g/mol. Its IUPAC name is propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate.

Molecular Properties

Compound Namepropyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate
PubChem CID91737576
Molecular FormulaC13H17F7N2O4
Molecular Weight398.28 g/mol
Exact Mass398.11
IUPAC Namepropyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7N2O4/c1-4-5-26-9(24)7-21(2)8(23)6-22(3)10(25)11(14,15)12(16,17)13(18,19)20/h4-7H2,1-3H3
InChIKeyOHFZVSXGCLXITR-UHFFFAOYSA-N
XLogP1.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate?
The IUPAC name of propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate (CID 91737576) is propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate.
What is the SMILES notation for propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate?
The canonical SMILES for propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate is CCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate?
The InChIKey is OHFZVSXGCLXITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F7N2O4/c1-4-5-26-9(24)7-21(2)8(23)6-22(3)10(25)11(14,15)12(16,17)13(18,19)20/h4-7H2,1-3H3.
What are the key properties of propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate?
propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate has a molecular weight of 398.28 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetyl]-methylamino]acetate is sourced from PubChem (CID 91737576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).