sodium 2-(2,4,5-trifluorophenyl)acetate

C8H4F3NaO2 — CID 102551693

IUPACsodium 2-(2,4,5-trifluorophenyl)acetate
SMILESO=C([O-])Cc1cc(F)c(F)cc1F.[Na+]
InChIInChI=1S/C8H5F3O2.Na/c9-5-3-7(11)6(10)1-4(5)2-8(12)13;/h1,3H,2H2,(H,12,13);/q;+1/p-1
InChIKeyOZYTVBHOGHMSLS-UHFFFAOYSA-M
MW212.10 g/mol
LogP-2.60
Rot. Bonds2

About sodium 2-(2,4,5-trifluorophenyl)acetate

sodium 2-(2,4,5-trifluorophenyl)acetate (PubChem CID 102551693) has the molecular formula C8H4F3NaO2 and a molecular weight of 212.10 g/mol. Its IUPAC name is sodium 2-(2,4,5-trifluorophenyl)acetate.

Molecular Properties

Compound Namesodium 2-(2,4,5-trifluorophenyl)acetate
PubChem CID102551693
Molecular FormulaC8H4F3NaO2
Molecular Weight212.10 g/mol
Exact Mass212.01
IUPAC Namesodium 2-(2,4,5-trifluorophenyl)acetate
SMILESO=C([O-])Cc1cc(F)c(F)cc1F.[Na+]
InChIInChI=1S/C8H5F3O2.Na/c9-5-3-7(11)6(10)1-4(5)2-8(12)13;/h1,3H,2H2,(H,12,13);/q;+1/p-1
InChIKeyOZYTVBHOGHMSLS-UHFFFAOYSA-M
XLogP-2.60
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.10
LogP ≤ 5-2.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
CID 154575196
2-(2,5-difluorophenyl)acetate
CID 6951702
(2R)-2-azaniumyl-3-(2,4,5-trifluorophenyl)propanoate
CID 7016597
3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid
CID 19761165
2-(5-ethyl-2,4-difluorophenyl)acetic acid
CID 117289054
1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-(2,4,5-trifluorophenyl)ethanolate
CID 101478512
(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal
CID 140608170
4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid
CID 90734315
4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid
CID 119357519
2-amino-3-(2,4,5-trifluorophenyl)propan-1-ol
CID 130874631
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid
CID 18618366

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,4,5-trifluorophenyl)acetate?
The IUPAC name of sodium 2-(2,4,5-trifluorophenyl)acetate (CID 102551693) is sodium 2-(2,4,5-trifluorophenyl)acetate.
What is the SMILES notation for sodium 2-(2,4,5-trifluorophenyl)acetate?
The canonical SMILES for sodium 2-(2,4,5-trifluorophenyl)acetate is O=C([O-])Cc1cc(F)c(F)cc1F.[Na+].
What is the InChIKey of sodium 2-(2,4,5-trifluorophenyl)acetate?
The InChIKey is OZYTVBHOGHMSLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F3O2.Na/c9-5-3-7(11)6(10)1-4(5)2-8(12)13;/h1,3H,2H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(2,4,5-trifluorophenyl)acetate?
sodium 2-(2,4,5-trifluorophenyl)acetate has a molecular weight of 212.10 g/mol, XLogP of -2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,4,5-trifluorophenyl)acetate is sourced from PubChem (CID 102551693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).