[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate

C13H9Cl2FN2O4 — CID 67419415

IUPAC[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate
SMILESCOc1c(Cl)ccc(-c2cc(N)c(Cl)c(OC(=O)O)n2)c1F
InChIInChI=1S/C13H9Cl2FN2O4/c1-21-11-6(14)3-2-5(10(11)16)8-4-7(17)9(15)12(18-8)22-13(19)20/h2-4H,1H3,(H2,17,18)(H,19,20)
InChIKeyPOEIHURFZYGDPU-UHFFFAOYSA-N
MW347.13 g/mol
LogP3.84
Rot. Bonds3

About [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate

[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate (PubChem CID 67419415) has the molecular formula C13H9Cl2FN2O4 and a molecular weight of 347.13 g/mol. Its IUPAC name is [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate
PubChem CID67419415
Molecular FormulaC13H9Cl2FN2O4
Molecular Weight347.13 g/mol
Exact Mass345.99
IUPAC Name[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate
SMILESCOc1c(Cl)ccc(-c2cc(N)c(Cl)c(OC(=O)O)n2)c1F
InChIInChI=1S/C13H9Cl2FN2O4/c1-21-11-6(14)3-2-5(10(11)16)8-4-7(17)9(15)12(18-8)22-13(19)20/h2-4H,1H3,(H2,17,18)(H,19,20)
InChIKeyPOEIHURFZYGDPU-UHFFFAOYSA-N
XLogP3.84
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 53.84
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-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate (CID 67419415) is [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate is COc1c(Cl)ccc(-c2cc(N)c(Cl)c(OC(=O)O)n2)c1F.
What is the InChIKey of [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate?
The InChIKey is POEIHURFZYGDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O4/c1-21-11-6(14)3-2-5(10(11)16)8-4-7(17)9(15)12(18-8)22-13(19)20/h2-4H,1H3,(H2,17,18)(H,19,20).
What are the key properties of [4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate?
[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate has a molecular weight of 347.13 g/mol, XLogP of 3.84, 3 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-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67419415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).