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

C14H8ClF3N2O4 — CID 123689172

IUPAC4-amino-3-chloro-6-(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)O)c(Cl)c(N)c2F)c2c1OC(F)(F)O2
InChIInChI=1S/C14H8ClF3N2O4/c1-4-2-3-5(12-11(4)23-14(17,18)24-12)9-7(16)8(19)6(15)10(20-9)13(21)22/h2-3H,1H3,(H2,19,20)(H,21,22)
InChIKeySYNJLITUJIILKE-UHFFFAOYSA-N
MW360.68 g/mol
LogP3.45
Rot. Bonds2

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

4-amino-3-chloro-6-(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid (PubChem CID 123689172) has the molecular formula C14H8ClF3N2O4 and a molecular weight of 360.68 g/mol. Its IUPAC name is 4-amino-3-chloro-6-(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-chloro-6-(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid
PubChem CID123689172
Molecular FormulaC14H8ClF3N2O4
Molecular Weight360.68 g/mol
Exact Mass360.01
IUPAC Name4-amino-3-chloro-6-(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)O)c(Cl)c(N)c2F)c2c1OC(F)(F)O2
InChIInChI=1S/C14H8ClF3N2O4/c1-4-2-3-5(12-11(4)23-14(17,18)24-12)9-7(16)8(19)6(15)10(20-9)13(21)22/h2-3H,1H3,(H2,19,20)(H,21,22)
InChIKeySYNJLITUJIILKE-UHFFFAOYSA-N
XLogP3.45
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.68
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-6-(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 4-amino-3-chloro-6-(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid (CID 123689172) is 4-amino-3-chloro-6-(2,2-difluoro-7-methyl-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-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-3-chloro-6-(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid is Cc1ccc(-c2nc(C(=O)O)c(Cl)c(N)c2F)c2c1OC(F)(F)O2.
What is the InChIKey of 4-amino-3-chloro-6-(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid?
The InChIKey is SYNJLITUJIILKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O4/c1-4-2-3-5(12-11(4)23-14(17,18)24-12)9-7(16)8(19)6(15)10(20-9)13(21)22/h2-3H,1H3,(H2,19,20)(H,21,22).
What are the key properties of 4-amino-3-chloro-6-(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid?
4-amino-3-chloro-6-(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid has a molecular weight of 360.68 g/mol, XLogP of 3.45, 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-methyl-1,3-benzodioxol-4-yl)-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 123689172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).