5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid

C8H4BrF3INO3 — CID 134679397

IUPAC5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(CBr)c(OC(F)(F)F)nc1I
InChIInChI=1S/C8H4BrF3INO3/c9-2-3-1-4(7(15)16)5(13)14-6(3)17-8(10,11)12/h1H,2H2,(H,15,16)
InChIKeyLSFNGRGEIHESOZ-UHFFFAOYSA-N
MW425.93 g/mol
LogP3.18
Rot. Bonds3

About 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid

5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid (PubChem CID 134679397) has the molecular formula C8H4BrF3INO3 and a molecular weight of 425.93 g/mol. Its IUPAC name is 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
PubChem CID134679397
Molecular FormulaC8H4BrF3INO3
Molecular Weight425.93 g/mol
Exact Mass424.84
IUPAC Name5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(CBr)c(OC(F)(F)F)nc1I
InChIInChI=1S/C8H4BrF3INO3/c9-2-3-1-4(7(15)16)5(13)14-6(3)17-8(10,11)12/h1H,2H2,(H,15,16)
InChIKeyLSFNGRGEIHESOZ-UHFFFAOYSA-N
XLogP3.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134676575
3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134676564
2-iodo-5-nitro-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679777
6-(chloromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118826840
methyl 5-(chloromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662960
2-[6-iodo-5-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134659895
2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134672483
6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134665868
2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118855097
5-(bromomethyl)-3-fluoro-6-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 130110887
methyl 2-[5-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671507
3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134665192

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid (CID 134679397) is 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid is O=C(O)c1cc(CBr)c(OC(F)(F)F)nc1I.
What is the InChIKey of 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
The InChIKey is LSFNGRGEIHESOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3INO3/c9-2-3-1-4(7(15)16)5(13)14-6(3)17-8(10,11)12/h1H,2H2,(H,15,16).
What are the key properties of 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid?
5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid has a molecular weight of 425.93 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 134679397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).