4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid

C12H6Cl2F2N2O4 — CID 154956016

IUPAC4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid
SMILESNc1c(F)c(-c2ccc(Cl)c(OO)c2F)nc(C(=O)O)c1Cl
InChIInChI=1S/C12H6Cl2F2N2O4/c13-4-2-1-3(6(15)11(4)22-21)9-7(16)8(17)5(14)10(18-9)12(19)20/h1-2,21H,(H2,17,18)(H,19,20)
InChIKeyNAFORBCMHVNHKN-UHFFFAOYSA-N
MW351.09 g/mol
LogP3.47
Rot. Bonds3

About 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid

4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid (PubChem CID 154956016) has the molecular formula C12H6Cl2F2N2O4 and a molecular weight of 351.09 g/mol. Its IUPAC name is 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid
PubChem CID154956016
Molecular FormulaC12H6Cl2F2N2O4
Molecular Weight351.09 g/mol
Exact Mass349.97
IUPAC Name4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid
SMILESNc1c(F)c(-c2ccc(Cl)c(OO)c2F)nc(C(=O)O)c1Cl
InChIInChI=1S/C12H6Cl2F2N2O4/c13-4-2-1-3(6(15)11(4)22-21)9-7(16)8(17)5(14)10(18-9)12(19)20/h1-2,21H,(H2,17,18)(H,19,20)
InChIKeyNAFORBCMHVNHKN-UHFFFAOYSA-N
XLogP3.47
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.09
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid
CID 90440347
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-phosphanylpyridine-2-carboxylic acid
CID 155064884
4-amino-6-(4-carbamoylphenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid
CID 137484739
4-amino-6-(4-bromo-2-fluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid
CID 90440357
4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylic acid;ethane
CID 153350025
sodium;4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylic acid;hydride
CID 175389232
4-amino-3-chloro-6-[4-(difluoromethoxy)-2-fluoro-3-phosphanylphenyl]-5-fluoropyridine-2-carboxylic acid
CID 137484719
4-amino-3-chloro-5-fluoro-6-(4-iodophenyl)pyridine-2-carboxylic acid
CID 78319096
methyl 2-[[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]acetate
CID 175232153
benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate
CID 57412075
4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid
CID 90409966
4-amino-3-chloro-5-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 90441349

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid (CID 154956016) is 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid is Nc1c(F)c(-c2ccc(Cl)c(OO)c2F)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid?
The InChIKey is NAFORBCMHVNHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F2N2O4/c13-4-2-1-3(6(15)11(4)22-21)9-7(16)8(17)5(14)10(18-9)12(19)20/h1-2,21H,(H2,17,18)(H,19,20).
What are the key properties of 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid?
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid has a molecular weight of 351.09 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroperoxyphenyl)-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 154956016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).