4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid

C13H5ClF3IN2O4 — CID 90437812

IUPAC4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid
SMILESNc1c(F)c(-c2ccc(I)c3c2OC(F)(F)O3)nc(C(=O)O)c1Cl
InChIInChI=1S/C13H5ClF3IN2O4/c14-5-7(19)6(15)8(20-9(5)12(21)22)3-1-2-4(18)11-10(3)23-13(16,17)24-11/h1-2H,(H2,19,20)(H,21,22)
InChIKeyBMEVXRXRMPUTEI-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.75
Rot. Bonds2

About 4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid

4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid (PubChem CID 90437812) has the molecular formula C13H5ClF3IN2O4 and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid
PubChem CID90437812
Molecular FormulaC13H5ClF3IN2O4
Molecular Weight472.54 g/mol
Exact Mass471.89
IUPAC Name4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid
SMILESNc1c(F)c(-c2ccc(I)c3c2OC(F)(F)O3)nc(C(=O)O)c1Cl
InChIInChI=1S/C13H5ClF3IN2O4/c14-5-7(19)6(15)8(20-9(5)12(21)22)3-1-2-4(18)11-10(3)23-13(16,17)24-11/h1-2H,(H2,19,20)(H,21,22)
InChIKeyBMEVXRXRMPUTEI-UHFFFAOYSA-N
XLogP3.75
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid (CID 90437812) is 4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid is Nc1c(F)c(-c2ccc(I)c3c2OC(F)(F)O3)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid?
The InChIKey is BMEVXRXRMPUTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF3IN2O4/c14-5-7(19)6(15)8(20-9(5)12(21)22)3-1-2-4(18)11-10(3)23-13(16,17)24-11/h1-2H,(H2,19,20)(H,21,22).
What are the key properties of 4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid?
4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid has a molecular weight of 472.54 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-6-(2,2-difluoro-7-iodo-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 90437812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).