5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid

C15H8ClF6NO3 — CID 86634805

IUPAC5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2)c(OCC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C15H8ClF6NO3/c16-8-3-1-7(2-4-8)9-5-10(13(24)25)11(15(20,21)22)23-12(9)26-6-14(17,18)19/h1-5H,6H2,(H,24,25)
InChIKeyPHKSVXOVRCUPPF-UHFFFAOYSA-N
MW399.67 g/mol
LogP5.06
Rot. Bonds4

About 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid

5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 86634805) has the molecular formula C15H8ClF6NO3 and a molecular weight of 399.67 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID86634805
Molecular FormulaC15H8ClF6NO3
Molecular Weight399.67 g/mol
Exact Mass399.01
IUPAC Name5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2)c(OCC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C15H8ClF6NO3/c16-8-3-1-7(2-4-8)9-5-10(13(24)25)11(15(20,21)22)23-12(9)26-6-14(17,18)19/h1-5H,6H2,(H,24,25)
InChIKeyPHKSVXOVRCUPPF-UHFFFAOYSA-N
XLogP5.06
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.67
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 86634805) is 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cc(-c2ccc(Cl)cc2)c(OCC(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is PHKSVXOVRCUPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF6NO3/c16-8-3-1-7(2-4-8)9-5-10(13(24)25)11(15(20,21)22)23-12(9)26-6-14(17,18)19/h1-5H,6H2,(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid?
5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 399.67 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 86634805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).