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

C16H9F14NO3 — CID 550476

IUPAC[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H9F14NO3/c17-11(18,13(21,22)15(25,26)27)9(32)31-6-8(7-4-2-1-3-5-7)34-10(33)12(19,20)14(23,24)16(28,29)30/h1-5,8H,6H2,(H,31,32)
InChIKeyNXKYNDOXUWFJJJ-UHFFFAOYSA-N
MW529.22 g/mol
LogP5.05
Rot. Bonds8

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

[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 550476) has the molecular formula C16H9F14NO3 and a molecular weight of 529.22 g/mol. Its IUPAC name is [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID550476
Molecular FormulaC16H9F14NO3
Molecular Weight529.22 g/mol
Exact Mass529.04
IUPAC Name[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H9F14NO3/c17-11(18,13(21,22)15(25,26)27)9(32)31-6-8(7-4-2-1-3-5-7)34-10(33)12(19,20)14(23,24)16(28,29)30/h1-5,8H,6H2,(H,31,32)
InChIKeyNXKYNDOXUWFJJJ-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.22
LogP ≤ 55.05
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-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 550476) is [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(NCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is NXKYNDOXUWFJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F14NO3/c17-11(18,13(21,22)15(25,26)27)9(32)31-6-8(7-4-2-1-3-5-7)34-10(33)12(19,20)14(23,24)16(28,29)30/h1-5,8H,6H2,(H,31,32).
What are the key properties of [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 529.22 g/mol, XLogP of 5.05, 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-phenylethyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 550476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).