[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C17H11F14NO3 — CID 617606

IUPAC[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(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/C17H11F14NO3/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/h2-7,9H,1H3,(H,32,33)
InChIKeyBNYQVYZZVBQKLC-UHFFFAOYSA-N
MW543.25 g/mol
LogP5.44
Rot. Bonds8

About [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 617606) has the molecular formula C17H11F14NO3 and a molecular weight of 543.25 g/mol. Its IUPAC name is [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID617606
Molecular FormulaC17H11F14NO3
Molecular Weight543.25 g/mol
Exact Mass543.05
IUPAC Name[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(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/C17H11F14NO3/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/h2-7,9H,1H3,(H,32,33)
InChIKeyBNYQVYZZVBQKLC-UHFFFAOYSA-N
XLogP5.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.25
LogP ≤ 55.44
H-Bond Donors ≤ 51
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 [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 617606) is [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CC(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 [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BNYQVYZZVBQKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F14NO3/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/h2-7,9H,1H3,(H,32,33).
What are the key properties of [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 543.25 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 617606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).