2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate

C13H8F15NO3 — CID 54521424

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F15NO3/c1-2-5(30)32-4-3-29-6(31)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h2H,1,3-4H2,(H,29,31)
InChIKeyYQCKJAFZGMWNGV-UHFFFAOYSA-N
MW511.18 g/mol
LogP4.21
Rot. Bonds10

About 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate (PubChem CID 54521424) has the molecular formula C13H8F15NO3 and a molecular weight of 511.18 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate
PubChem CID54521424
Molecular FormulaC13H8F15NO3
Molecular Weight511.18 g/mol
Exact Mass511.03
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F15NO3/c1-2-5(30)32-4-3-29-6(31)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h2H,1,3-4H2,(H,29,31)
InChIKeyYQCKJAFZGMWNGV-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.18
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate (CID 54521424) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)C(F)(F)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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate?
The InChIKey is YQCKJAFZGMWNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F15NO3/c1-2-5(30)32-4-3-29-6(31)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h2H,1,3-4H2,(H,29,31).
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate?
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate has a molecular weight of 511.18 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl prop-2-enoate is sourced from PubChem (CID 54521424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).