[(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C17H9F14NO3 — CID 91747146

IUPAC[(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC/C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)=C(\OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H9F14NO3/c1-7(32-10(33)12(18,19)14(22,23)16(26,27)28)9(8-5-3-2-4-6-8)35-11(34)13(20,21)15(24,25)17(29,30)31/h2-6H,1H3,(H,32,33)/b9-7+
InChIKeyBELZIFOTSTVXEP-VQHVLOKHSA-N
MW541.24 g/mol
LogP5.70
Rot. Bonds7

About [(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91747146) has the molecular formula C17H9F14NO3 and a molecular weight of 541.24 g/mol. Its IUPAC name is [(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91747146
Molecular FormulaC17H9F14NO3
Molecular Weight541.24 g/mol
Exact Mass541.04
IUPAC Name[(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC/C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)=C(\OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H9F14NO3/c1-7(32-10(33)12(18,19)14(22,23)16(26,27)28)9(8-5-3-2-4-6-8)35-11(34)13(20,21)15(24,25)17(29,30)31/h2-6H,1H3,(H,32,33)/b9-7+
InChIKeyBELZIFOTSTVXEP-VQHVLOKHSA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.24
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91747146) is [(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is C/C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)=C(\OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BELZIFOTSTVXEP-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H9F14NO3/c1-7(32-10(33)12(18,19)14(22,23)16(26,27)28)9(8-5-3-2-4-6-8)35-11(34)13(20,21)15(24,25)17(29,30)31/h2-6H,1H3,(H,32,33)/b9-7+.
What are the key properties of [(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 541.24 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91747146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).