(2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate

C9H3F7O2 — CID 88574356

IUPAC(2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Oc1ccc(F)cc1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F7O2/c10-4-1-2-6(5(11)3-4)18-7(17)8(12,13)9(14,15)16/h1-3H
InChIKeyQXPPLEPJTMDDGZ-UHFFFAOYSA-N
MW276.11 g/mol
LogP3.07
Rot. Bonds2

About (2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate

(2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate (PubChem CID 88574356) has the molecular formula C9H3F7O2 and a molecular weight of 276.11 g/mol. Its IUPAC name is (2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate
PubChem CID88574356
Molecular FormulaC9H3F7O2
Molecular Weight276.11 g/mol
Exact Mass276.00
IUPAC Name(2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Oc1ccc(F)cc1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F7O2/c10-4-1-2-6(5(11)3-4)18-7(17)8(12,13)9(14,15)16/h1-3H
InChIKeyQXPPLEPJTMDDGZ-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate (CID 88574356) is (2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate is O=C(Oc1ccc(F)cc1F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is QXPPLEPJTMDDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F7O2/c10-4-1-2-6(5(11)3-4)18-7(17)8(12,13)9(14,15)16/h1-3H.
What are the key properties of (2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate?
(2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 276.11 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 88574356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).