[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

C14H6F10O5 — CID 91745219

IUPAC[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCC(=O)c1cc(OC(=O)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H6F10O5/c1-5(25)7-4-6(28-9(26)11(15,16)13(19,20)21)2-3-8(7)29-10(27)12(17,18)14(22,23)24/h2-4H,1H3
InChIKeyZZCYTJPWVMTCAP-UHFFFAOYSA-N
MW444.18 g/mol
LogP4.10
Rot. Bonds5

About [3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91745219) has the molecular formula C14H6F10O5 and a molecular weight of 444.18 g/mol. Its IUPAC name is [3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91745219
Molecular FormulaC14H6F10O5
Molecular Weight444.18 g/mol
Exact Mass444.01
IUPAC Name[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCC(=O)c1cc(OC(=O)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H6F10O5/c1-5(25)7-4-6(28-9(26)11(15,16)13(19,20)21)2-3-8(7)29-10(27)12(17,18)14(22,23)24/h2-4H,1H3
InChIKeyZZCYTJPWVMTCAP-UHFFFAOYSA-N
XLogP4.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.18
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 91745219) is [3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is CC(=O)c1cc(OC(=O)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of [3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is ZZCYTJPWVMTCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F10O5/c1-5(25)7-4-6(28-9(26)11(15,16)13(19,20)21)2-3-8(7)29-10(27)12(17,18)14(22,23)24/h2-4H,1H3.
What are the key properties of [3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 444.18 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91745219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).