3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid

C8H5BrF3NO4 — CID 134666722

IUPAC3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]cc(OC(F)(F)F)c(=O)c1CBr
InChIInChI=1S/C8H5BrF3NO4/c9-1-3-5(7(15)16)13-2-4(6(3)14)17-8(10,11)12/h2H,1H2,(H,13,14)(H,15,16)
InChIKeyAVJKDWXBFYESPM-UHFFFAOYSA-N
MW316.03 g/mol
LogP1.87
Rot. Bonds3

About 3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid

3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid (PubChem CID 134666722) has the molecular formula C8H5BrF3NO4 and a molecular weight of 316.03 g/mol. Its IUPAC name is 3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
PubChem CID134666722
Molecular FormulaC8H5BrF3NO4
Molecular Weight316.03 g/mol
Exact Mass314.94
IUPAC Name3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]cc(OC(F)(F)F)c(=O)c1CBr
InChIInChI=1S/C8H5BrF3NO4/c9-1-3-5(7(15)16)13-2-4(6(3)14)17-8(10,11)12/h2H,1H2,(H,13,14)(H,15,16)
InChIKeyAVJKDWXBFYESPM-UHFFFAOYSA-N
XLogP1.87
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.03
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134662109
2-amino-3-(aminomethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 119023237
methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134662273
3-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111899
methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134666451
5-(bromomethyl)-2-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
CID 134666729
2-[3-(aminomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 134681343
4-iodo-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 130111539
3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile
CID 131443395
3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 134662680
2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 118821305
3-(hydroxymethyl)-5-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one
CID 118816283

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid (CID 134666722) is 3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid is O=C(O)c1[nH]cc(OC(F)(F)F)c(=O)c1CBr.
What is the InChIKey of 3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
The InChIKey is AVJKDWXBFYESPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO4/c9-1-3-5(7(15)16)13-2-4(6(3)14)17-8(10,11)12/h2H,1H2,(H,13,14)(H,15,16).
What are the key properties of 3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid?
3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid has a molecular weight of 316.03 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 134666722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).