4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid

C8H5BrClF2NO2 — CID 130070692

IUPAC4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(CCl)c(C(F)F)c1Br
InChIInChI=1S/C8H5BrClF2NO2/c9-6-3(8(14)15)2-13-4(1-10)5(6)7(11)12/h2,7H,1H2,(H,14,15)
InChIKeyNNHGGBCLAKIPII-UHFFFAOYSA-N
MW300.49 g/mol
LogP3.22
Rot. Bonds3

About 4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid

4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid (PubChem CID 130070692) has the molecular formula C8H5BrClF2NO2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
PubChem CID130070692
Molecular FormulaC8H5BrClF2NO2
Molecular Weight300.49 g/mol
Exact Mass298.92
IUPAC Name4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(CCl)c(C(F)F)c1Br
InChIInChI=1S/C8H5BrClF2NO2/c9-6-3(8(14)15)2-13-4(1-10)5(6)7(11)12/h2,7H,1H2,(H,14,15)
InChIKeyNNHGGBCLAKIPII-UHFFFAOYSA-N
XLogP3.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-2-(chloromethyl)-3-(difluoromethyl)pyridine
CID 118826919
6-amino-4-bromo-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118994678
6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 130107574
5-bromo-2-(chloromethyl)-3-(difluoromethyl)pyridin-4-amine
CID 130101968
6-bromo-5-(difluoromethyl)-4-fluoropyridine-3-carboxylic acid
CID 119015836
ethyl 6-(aminomethyl)-4-bromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134671858
4-(aminomethyl)-6-bromo-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 130070162
2-(bromomethyl)-5-chloro-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118849606
2-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 119012331
4-bromo-6-(bromomethyl)-5-(difluoromethyl)pyridin-3-ol
CID 130110220
2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130075781
2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
CID 118815646

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid (CID 130070692) is 4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cnc(CCl)c(C(F)F)c1Br.
What is the InChIKey of 4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is NNHGGBCLAKIPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF2NO2/c9-6-3(8(14)15)2-13-4(1-10)5(6)7(11)12/h2,7H,1H2,(H,14,15).
What are the key properties of 4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 300.49 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 130070692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).