6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid

C8H2BrF6NO3 — CID 133087730

IUPAC6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Br)nc(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C8H2BrF6NO3/c9-3-1-2(6(17)18)4(7(10,11)12)5(16-3)19-8(13,14)15/h1H,(H,17,18)
InChIKeyOEYFDSSZXAGGQT-UHFFFAOYSA-N
MW354.00 g/mol
LogP3.46
Rot. Bonds2

About 6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid

6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid (PubChem CID 133087730) has the molecular formula C8H2BrF6NO3 and a molecular weight of 354.00 g/mol. Its IUPAC name is 6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
PubChem CID133087730
Molecular FormulaC8H2BrF6NO3
Molecular Weight354.00 g/mol
Exact Mass352.91
IUPAC Name6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Br)nc(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C8H2BrF6NO3/c9-3-1-2(6(17)18)4(7(10,11)12)5(16-3)19-8(13,14)15/h1H,(H,17,18)
InChIKeyOEYFDSSZXAGGQT-UHFFFAOYSA-N
XLogP3.46
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.00
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 118815703
2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134672483
3-(difluoromethyl)-6-fluoro-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134681070
2-[6-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134667673
6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134665868
4-methoxy-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134680069
3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943
6-oxo-2-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridine-4-carboxylic acid
CID 134680514
5-(aminomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134682041
3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134676564
5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679397
3,6-dibromo-4-methyl-2-(trifluoromethoxy)pyridine
CID 130093635

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid (CID 133087730) is 6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid is O=C(O)c1cc(Br)nc(OC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is OEYFDSSZXAGGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF6NO3/c9-3-1-2(6(17)18)4(7(10,11)12)5(16-3)19-8(13,14)15/h1H,(H,17,18).
What are the key properties of 6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid?
6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 354.00 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 133087730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).