3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid

C9H5BrF5NO3 — CID 134665192

IUPAC3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(OC(F)(F)F)nc(C(F)F)c1CBr
InChIInChI=1S/C9H5BrF5NO3/c10-2-4-3(8(17)18)1-5(19-9(13,14)15)16-6(4)7(11)12/h1,7H,2H2,(H,17,18)
InChIKeyXQSMZPYUZWFJKQ-UHFFFAOYSA-N
MW350.04 g/mol
LogP3.51
Rot. Bonds4

About 3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid

3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid (PubChem CID 134665192) has the molecular formula C9H5BrF5NO3 and a molecular weight of 350.04 g/mol. Its IUPAC name is 3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid
PubChem CID134665192
Molecular FormulaC9H5BrF5NO3
Molecular Weight350.04 g/mol
Exact Mass348.94
IUPAC Name3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(OC(F)(F)F)nc(C(F)F)c1CBr
InChIInChI=1S/C9H5BrF5NO3/c10-2-4-3(8(17)18)1-5(19-9(13,14)15)16-6(4)7(11)12/h1,7H,2H2,(H,17,18)
InChIKeyXQSMZPYUZWFJKQ-UHFFFAOYSA-N
XLogP3.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.04
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carbonyl chloride
CID 134663465
2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 118815703
2-fluoro-3-(fluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134664924
2-amino-3-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 119013647
2-(difluoromethyl)-4-methyl-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118803490
3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134676564
2-[6-(bromomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118838119
4-(bromomethyl)-2-(difluoromethyl)-3-methoxy-6-(trifluoromethoxy)pyridine
CID 134668892
[2-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134671632
5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679397
3-hydroxy-2-methyl-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 130112262
4-bromo-2-(difluoromethyl)-6-(trifluoromethoxy)pyridin-3-ol
CID 118845193

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid (CID 134665192) is 3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid is O=C(O)c1cc(OC(F)(F)F)nc(C(F)F)c1CBr.
What is the InChIKey of 3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid?
The InChIKey is XQSMZPYUZWFJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO3/c10-2-4-3(8(17)18)1-5(19-9(13,14)15)16-6(4)7(11)12/h1,7H,2H2,(H,17,18).
What are the key properties of 3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid?
3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid has a molecular weight of 350.04 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 134665192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).