methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid

C15H9ClF6N2O4 — CID 160925226

IUPACmethyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCOC(=O)c1cc(Cl)cc(C(F)(F)F)n1.O=C(O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C8H5ClF3NO2.C7H4F3NO2/c1-15-7(14)5-2-4(9)3-6(13-5)8(10,11)12;8-7(9,10)5-3-1-2-4(11-5)6(12)13/h2-3H,1H3;1-3H,(H,12,13)
InChIKeySSNXITIBMJUYOG-UHFFFAOYSA-N
MW430.69 g/mol
LogP4.34
Rot. Bonds2

About methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid

methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 160925226) has the molecular formula C15H9ClF6N2O4 and a molecular weight of 430.69 g/mol. Its IUPAC name is methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID160925226
Molecular FormulaC15H9ClF6N2O4
Molecular Weight430.69 g/mol
Exact Mass430.02
IUPAC Namemethyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCOC(=O)c1cc(Cl)cc(C(F)(F)F)n1.O=C(O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C8H5ClF3NO2.C7H4F3NO2/c1-15-7(14)5-2-4(9)3-6(13-5)8(10,11)12;8-7(9,10)5-3-1-2-4(11-5)6(12)13/h2-3H,1H3;1-3H,(H,12,13)
InChIKeySSNXITIBMJUYOG-UHFFFAOYSA-N
XLogP4.34
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.69
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid (CID 160925226) is methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid is COC(=O)c1cc(Cl)cc(C(F)(F)F)n1.O=C(O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is SSNXITIBMJUYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2.C7H4F3NO2/c1-15-7(14)5-2-4(9)3-6(13-5)8(10,11)12;8-7(9,10)5-3-1-2-4(11-5)6(12)13/h2-3H,1H3;1-3H,(H,12,13).
What are the key properties of methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid?
methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 430.69 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 160925226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).