2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid

C11H8F13NO3 — CID 138396253

IUPAC2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid
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
InChIInChI=1S/C11H8F13NO3/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)
InChIKeyWQOPHOQWUOUNDF-UHFFFAOYSA-N
MW449.16 g/mol
LogP3.66
Rot. Bonds8

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

2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid (PubChem CID 138396253) has the molecular formula C11H8F13NO3 and a molecular weight of 449.16 g/mol. Its IUPAC name is 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid
PubChem CID138396253
Molecular FormulaC11H8F13NO3
Molecular Weight449.16 g/mol
Exact Mass449.03
IUPAC Name2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid
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
InChIInChI=1S/C11H8F13NO3/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)
InChIKeyWQOPHOQWUOUNDF-UHFFFAOYSA-N
XLogP3.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.16
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Lauroylsarcosine
CID 7348
N-(Perfluorooctanoyl)glycine
CID 54022570
N-betaine propyl perfluorooctane amide
CID 132934605
Perfluoroheptane amide betaine
CID 138394438
N-betaine propyl perfluoroheptane amide
CID 138394439
n-(perfluoro-1-oxononyl)-n-methylglycine sodium salt
CID 138394920
n-ethyl-n-(perfluoro-1-oxoheptyl)-glycine sodium salt
CID 138396252
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
Caproyl sarcosine
CID 4216818
N-hexanoyl-N-methylglycine
CID 14129402
Capryloyl sarcosine
CID 3611914
ethyl N-dodecanoylglycine
CID 20136168

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid?
The IUPAC name of 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid (CID 138396253) is 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid 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.
What is the InChIKey of 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid?
The InChIKey is WQOPHOQWUOUNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F13NO3/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).
What are the key properties of 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid?
2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid has a molecular weight of 449.16 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid is sourced from PubChem (CID 138396253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).