2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate

C12H10F11NO4 — CID 87214890

IUPAC2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F11NO4/c1-5(2)6(25)27-4-3-24-7(26)8(13,10(16,17)18)28-12(22,23)9(14,15)11(19,20)21/h1,3-4H2,2H3,(H,24,26)
InChIKeyZYENRLBWAWPMCJ-UHFFFAOYSA-N
MW441.19 g/mol
LogP3.26
Rot. Bonds8

About 2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate

2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 87214890) has the molecular formula C12H10F11NO4 and a molecular weight of 441.19 g/mol. Its IUPAC name is 2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID87214890
Molecular FormulaC12H10F11NO4
Molecular Weight441.19 g/mol
Exact Mass441.04
IUPAC Name2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F11NO4/c1-5(2)6(25)27-4-3-24-7(26)8(13,10(16,17)18)28-12(22,23)9(14,15)11(19,20)21/h1,3-4H2,2H3,(H,24,26)
InChIKeyZYENRLBWAWPMCJ-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate (CID 87214890) is 2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is ZYENRLBWAWPMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F11NO4/c1-5(2)6(25)27-4-3-24-7(26)8(13,10(16,17)18)28-12(22,23)9(14,15)11(19,20)21/h1,3-4H2,2H3,(H,24,26).
What are the key properties of 2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate?
2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 441.19 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87214890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).