sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate

C10H6F3NaO3 — CID 154575196

IUPACsodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
SMILESO=C([O-])CC(=O)Cc1cc(F)c(F)cc1F.[Na+]
InChIInChI=1S/C10H7F3O3.Na/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16;/h2,4H,1,3H2,(H,15,16);/q;+1/p-1
InChIKeyRKEAOLBMJHDNSX-UHFFFAOYSA-M
MW254.14 g/mol
LogP-2.64
Rot. Bonds4

About sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate

sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 154575196) has the molecular formula C10H6F3NaO3 and a molecular weight of 254.14 g/mol. Its IUPAC name is sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namesodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID154575196
Molecular FormulaC10H6F3NaO3
Molecular Weight254.14 g/mol
Exact Mass254.02
IUPAC Namesodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
SMILESO=C([O-])CC(=O)Cc1cc(F)c(F)cc1F.[Na+]
InChIInChI=1S/C10H7F3O3.Na/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16;/h2,4H,1,3H2,(H,15,16);/q;+1/p-1
InChIKeyRKEAOLBMJHDNSX-UHFFFAOYSA-M
XLogP-2.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 5-2.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate (CID 154575196) is sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate is O=C([O-])CC(=O)Cc1cc(F)c(F)cc1F.[Na+].
What is the InChIKey of sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is RKEAOLBMJHDNSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7F3O3.Na/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16;/h2,4H,1,3H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate?
sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 254.14 g/mol, XLogP of -2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 154575196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).