sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate

C11H7F13NNaO3 — CID 138396252

IUPACsodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate
SMILESCCN(CC(=O)[O-])C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C11H8F13NO3.Na/c1-2-25(3-4(26)27)5(28)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24;/h2-3H2,1H3,(H,26,27);/q;+1/p-1
InChIKeyZOOJIVOKCYLKGP-UHFFFAOYSA-M
MW471.15 g/mol
LogP-0.67
Rot. Bonds8

About sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate

sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate (PubChem CID 138396252) has the molecular formula C11H7F13NNaO3 and a molecular weight of 471.15 g/mol. Its IUPAC name is sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate.

Molecular Properties

Compound Namesodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate
PubChem CID138396252
Molecular FormulaC11H7F13NNaO3
Molecular Weight471.15 g/mol
Exact Mass471.01
IUPAC Namesodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate
SMILESCCN(CC(=O)[O-])C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C11H8F13NO3.Na/c1-2-25(3-4(26)27)5(28)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24;/h2-3H2,1H3,(H,26,27);/q;+1/p-1
InChIKeyZOOJIVOKCYLKGP-UHFFFAOYSA-M
XLogP-0.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.15
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium Lauroyl Sarcosinate
CID 23668817
Perfluoroheptane amide betaine
CID 138394438
n-(perfluoro-1-oxononyl)-n-methylglycine sodium salt
CID 138394920
2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoyl(methyl)amino]acetic acid
CID 138394921
2-[Ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid
CID 138396253
Sarcosine, N-(pentadecafluorooctanoyl)-, propyl ester
CID 91745344
Sarcosine, N-(pentadecafluorooctanoyl)-, ethyl ester
CID 91745358
Glycine, N-ethyl-n-pentadecafluorooctanoyl-, ethyl ester
CID 91745513
Sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate
CID 23686495
Sodium caproyl sarcosinate
CID 44630262
2-[Methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetic acid
CID 53919087
Sodium capryloyl sarcosinate
CID 71587219

Frequently Asked Questions

What is the IUPAC name of sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate?
The IUPAC name of sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate (CID 138396252) is sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate.
What is the SMILES notation for sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate?
The canonical SMILES for sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate is CCN(CC(=O)[O-])C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate?
The InChIKey is ZOOJIVOKCYLKGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8F13NO3.Na/c1-2-25(3-4(26)27)5(28)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24;/h2-3H2,1H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate?
sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate has a molecular weight of 471.15 g/mol, XLogP of -0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetate is sourced from PubChem (CID 138396252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).