[4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

C19H12F15NO6 — CID 634787

IUPAC[4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCCOC(CNC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C19H12F15NO6/c1-2-39-10(6-35-11(36)14(20,21)17(26,27)28)7-3-4-8(40-12(37)15(22,23)18(29,30)31)9(5-7)41-13(38)16(24,25)19(32,33)34/h3-5,10H,2,6H2,1H3,(H,35,36)
InChIKeyKFZLGUFXHIHPCJ-UHFFFAOYSA-N
MW635.28 g/mol
LogP5.28
Rot. Bonds10

About [4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

[4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 634787) has the molecular formula C19H12F15NO6 and a molecular weight of 635.28 g/mol. Its IUPAC name is [4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID634787
Molecular FormulaC19H12F15NO6
Molecular Weight635.28 g/mol
Exact Mass635.04
IUPAC Name[4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCCOC(CNC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C19H12F15NO6/c1-2-39-10(6-35-11(36)14(20,21)17(26,27)28)7-3-4-8(40-12(37)15(22,23)18(29,30)31)9(5-7)41-13(38)16(24,25)19(32,33)34/h3-5,10H,2,6H2,1H3,(H,35,36)
InChIKeyKFZLGUFXHIHPCJ-UHFFFAOYSA-N
XLogP5.28
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.28
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 634787) is [4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is CCOC(CNC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is KFZLGUFXHIHPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F15NO6/c1-2-39-10(6-35-11(36)14(20,21)17(26,27)28)7-3-4-8(40-12(37)15(22,23)18(29,30)31)9(5-7)41-13(38)16(24,25)19(32,33)34/h3-5,10H,2,6H2,1H3,(H,35,36).
What are the key properties of [4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
[4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 635.28 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 634787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).