4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid

C12HBr2Cl5F2N2O3 — CID 167692592

IUPAC4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid
SMILESO=C(Cl)c1c(Cl)nc(Cl)c(F)c1Br.O=C(O)c1c(Cl)nc(Cl)c(F)c1Br
InChIInChI=1S/C6BrCl3FNO.C6HBrCl2FNO2/c7-2-1(6(10)13)4(8)12-5(9)3(2)11;7-2-1(6(12)13)4(8)11-5(9)3(2)10/h;(H,12,13)
InChIKeyXECVIVBOTZTACC-UHFFFAOYSA-N
MW596.22 g/mol
LogP6.66
Rot. Bonds2

About 4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid

4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid (PubChem CID 167692592) has the molecular formula C12HBr2Cl5F2N2O3 and a molecular weight of 596.22 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid
PubChem CID167692592
Molecular FormulaC12HBr2Cl5F2N2O3
Molecular Weight596.22 g/mol
Exact Mass591.68
IUPAC Name4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid
SMILESO=C(Cl)c1c(Cl)nc(Cl)c(F)c1Br.O=C(O)c1c(Cl)nc(Cl)c(F)c1Br
InChIInChI=1S/C6BrCl3FNO.C6HBrCl2FNO2/c7-2-1(6(10)13)4(8)12-5(9)3(2)11;7-2-1(6(12)13)4(8)11-5(9)3(2)10/h;(H,12,13)
InChIKeyXECVIVBOTZTACC-UHFFFAOYSA-N
XLogP6.66
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.22
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl chloride
CID 54448923
2,5-dichloro-3-fluoro-6-iodopyridine-4-carboxylic acid
CID 11067665
2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid
CID 167668440
3-bromo-2-chloro-6-fluoro-5-methylbenzoic acid
CID 164895101
2,3,4,5-tetrabromo-6-fluorobenzoic acid
CID 11026846
3-bromo-2-chloroquinoline-4-carboxylic acid
CID 97180491
4-bromo-2-chloro-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118845722
5-bromo-6-chloro-2,4-dimethylpyridine-3-carboxylic acid
CID 83668119
4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid
CID 175554842
2-amino-3,4,5,6-tetrafluorobenzoic acid
CID 139081576
2,3,5,6-tetrachloro-4-fluorobenzoic acid
CID 142663353
2,5-dichloro-3-fluoropyridine-4-carboxylic acid
CID 11009178

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid (CID 167692592) is 4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid is O=C(Cl)c1c(Cl)nc(Cl)c(F)c1Br.O=C(O)c1c(Cl)nc(Cl)c(F)c1Br.
What is the InChIKey of 4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid?
The InChIKey is XECVIVBOTZTACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6BrCl3FNO.C6HBrCl2FNO2/c7-2-1(6(10)13)4(8)12-5(9)3(2)11;7-2-1(6(12)13)4(8)11-5(9)3(2)10/h;(H,12,13).
What are the key properties of 4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid?
4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid has a molecular weight of 596.22 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-5-fluoropyridine-3-carbonyl chloride;4-bromo-2,6-dichloro-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 167692592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).