3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane

C16H11Cl2F3N2O2 — CID 142574449

IUPAC3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane
SMILESCC.N#Cc1cc(C(F)(F)F)cc(Cl)c1-c1ccc(Cl)c(C(=O)O)n1
InChIInChI=1S/C14H5Cl2F3N2O2.C2H6/c15-8-1-2-10(21-12(8)13(22)23)11-6(5-20)3-7(4-9(11)16)14(17,18)19;1-2/h1-4H,(H,22,23);1-2H3
InChIKeyAEJRGPUQCDNUHU-UHFFFAOYSA-N
MW391.18 g/mol
LogP5.67
Rot. Bonds2

About 3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane

3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane (PubChem CID 142574449) has the molecular formula C16H11Cl2F3N2O2 and a molecular weight of 391.18 g/mol. Its IUPAC name is 3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane.

Molecular Properties

Compound Name3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane
PubChem CID142574449
Molecular FormulaC16H11Cl2F3N2O2
Molecular Weight391.18 g/mol
Exact Mass390.01
IUPAC Name3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane
SMILESCC.N#Cc1cc(C(F)(F)F)cc(Cl)c1-c1ccc(Cl)c(C(=O)O)n1
InChIInChI=1S/C14H5Cl2F3N2O2.C2H6/c15-8-1-2-10(21-12(8)13(22)23)11-6(5-20)3-7(4-9(11)16)14(17,18)19;1-2/h1-4H,(H,22,23);1-2H3
InChIKeyAEJRGPUQCDNUHU-UHFFFAOYSA-N
XLogP5.67
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.18
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane?
The IUPAC name of 3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane (CID 142574449) is 3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane.
What is the SMILES notation for 3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane?
The canonical SMILES for 3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane is CC.N#Cc1cc(C(F)(F)F)cc(Cl)c1-c1ccc(Cl)c(C(=O)O)n1.
What is the InChIKey of 3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane?
The InChIKey is AEJRGPUQCDNUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl2F3N2O2.C2H6/c15-8-1-2-10(21-12(8)13(22)23)11-6(5-20)3-7(4-9(11)16)14(17,18)19;1-2/h1-4H,(H,22,23);1-2H3.
What are the key properties of 3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane?
3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane has a molecular weight of 391.18 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane is sourced from PubChem (CID 142574449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).