sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate

C11H5F15NNaO3 — CID 142689007

IUPACsodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCN(CC(=O)[O-])C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C11H6F15NO3.Na/c1-27(2-3(28)29)4(30)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26;/h2H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyAFROMWSHMBUERW-UHFFFAOYSA-M
MW507.13 g/mol
LogP-0.43
Rot. Bonds8

About sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate

sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (PubChem CID 142689007) has the molecular formula C11H5F15NNaO3 and a molecular weight of 507.13 g/mol. Its IUPAC name is sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate.

Molecular Properties

Compound Namesodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
PubChem CID142689007
Molecular FormulaC11H5F15NNaO3
Molecular Weight507.13 g/mol
Exact Mass506.99
IUPAC Namesodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCN(CC(=O)[O-])C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C11H6F15NO3.Na/c1-27(2-3(28)29)4(30)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26;/h2H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyAFROMWSHMBUERW-UHFFFAOYSA-M
XLogP-0.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.13
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The IUPAC name of sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (CID 142689007) is sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate.
What is the SMILES notation for sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The canonical SMILES for sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is CN(CC(=O)[O-])C(=O)C(F)(F)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-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The InChIKey is AFROMWSHMBUERW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6F15NO3.Na/c1-27(2-3(28)29)4(30)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26;/h2H2,1H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate has a molecular weight of 507.13 g/mol, XLogP of -0.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is sourced from PubChem (CID 142689007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).