sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate

C8H5F3NNaO3 — CID 131676455

IUPACsodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESO=C([O-])Cc1cccc(OC(F)(F)F)n1.[Na+]
InChIInChI=1S/C8H6F3NO3.Na/c9-8(10,11)15-6-3-1-2-5(12-6)4-7(13)14;/h1-3H,4H2,(H,13,14);/q;+1/p-1
InChIKeyNXTLOXCQEUPWTO-UHFFFAOYSA-M
MW243.12 g/mol
LogP-2.72
Rot. Bonds3

About sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate

sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 131676455) has the molecular formula C8H5F3NNaO3 and a molecular weight of 243.12 g/mol. Its IUPAC name is sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Namesodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID131676455
Molecular FormulaC8H5F3NNaO3
Molecular Weight243.12 g/mol
Exact Mass243.01
IUPAC Namesodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESO=C([O-])Cc1cccc(OC(F)(F)F)n1.[Na+]
InChIInChI=1S/C8H6F3NO3.Na/c9-8(10,11)15-6-3-1-2-5(12-6)4-7(13)14;/h1-3H,4H2,(H,13,14);/q;+1/p-1
InChIKeyNXTLOXCQEUPWTO-UHFFFAOYSA-M
XLogP-2.72
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 119023721
[6-(trifluoromethoxy)-2-pyridinyl]methanol
CID 130088886
2-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]acetic acid
CID 84676771
2-nitro-6-(trifluoromethoxy)pyridine
CID 130088847
ethane;propane;6-(trifluoromethoxy)pyridin-2-amine
CID 178040742
ethyl 2-amino-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171028932
methyl 4-(aminomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665509
2-[6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 53401513
disodium;2-[2-[[6-[6-[[2-(carboxylatomethyl)phenoxy]methyl]-2-pyridinyl]-2-pyridinyl]methoxy]phenyl]acetate
CID 102458016
[2-bromo-6-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 130089420
[2-methyl-6-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 130093233
2-amino-4-(aminomethyl)-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 119009677

Frequently Asked Questions

What is the IUPAC name of sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate (CID 131676455) is sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate is O=C([O-])Cc1cccc(OC(F)(F)F)n1.[Na+].
What is the InChIKey of sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is NXTLOXCQEUPWTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6F3NO3.Na/c9-8(10,11)15-6-3-1-2-5(12-6)4-7(13)14;/h1-3H,4H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate?
sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 243.12 g/mol, XLogP of -2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[6-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 131676455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).