(2,3,4,5-tetrafluorophenyl) 2-oxopropanoate

C9H4F4O3 — CID 143785419

IUPAC(2,3,4,5-tetrafluorophenyl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C9H4F4O3/c1-3(14)9(15)16-5-2-4(10)6(11)8(13)7(5)12/h2H,1H3
InChIKeySDUDUWGOSMWFRB-UHFFFAOYSA-N
MW236.12 g/mol
LogP1.74
Rot. Bonds2

About (2,3,4,5-tetrafluorophenyl) 2-oxopropanoate

(2,3,4,5-tetrafluorophenyl) 2-oxopropanoate (PubChem CID 143785419) has the molecular formula C9H4F4O3 and a molecular weight of 236.12 g/mol. Its IUPAC name is (2,3,4,5-tetrafluorophenyl) 2-oxopropanoate.

Molecular Properties

Compound Name(2,3,4,5-tetrafluorophenyl) 2-oxopropanoate
PubChem CID143785419
Molecular FormulaC9H4F4O3
Molecular Weight236.12 g/mol
Exact Mass236.01
IUPAC Name(2,3,4,5-tetrafluorophenyl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C9H4F4O3/c1-3(14)9(15)16-5-2-4(10)6(11)8(13)7(5)12/h2H,1H3
InChIKeySDUDUWGOSMWFRB-UHFFFAOYSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetrafluorophenyl) 2-oxopropanoate?
The IUPAC name of (2,3,4,5-tetrafluorophenyl) 2-oxopropanoate (CID 143785419) is (2,3,4,5-tetrafluorophenyl) 2-oxopropanoate.
What is the SMILES notation for (2,3,4,5-tetrafluorophenyl) 2-oxopropanoate?
The canonical SMILES for (2,3,4,5-tetrafluorophenyl) 2-oxopropanoate is CC(=O)C(=O)Oc1cc(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5-tetrafluorophenyl) 2-oxopropanoate?
The InChIKey is SDUDUWGOSMWFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4O3/c1-3(14)9(15)16-5-2-4(10)6(11)8(13)7(5)12/h2H,1H3.
What are the key properties of (2,3,4,5-tetrafluorophenyl) 2-oxopropanoate?
(2,3,4,5-tetrafluorophenyl) 2-oxopropanoate has a molecular weight of 236.12 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetrafluorophenyl) 2-oxopropanoate is sourced from PubChem (CID 143785419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).