4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid

C15H8ClF3N2O3 — CID 68602194

IUPAC4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid
SMILESCOc1cc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)cc1C(=O)O
InChIInChI=1S/C15H8ClF3N2O3/c1-24-12-4-11(16)8(3-9(12)14(22)23)10-6-21-13(15(17,18)19)2-7(10)5-20/h2-4,6H,1H3,(H,22,23)
InChIKeyDEEUECWMLPVKEQ-UHFFFAOYSA-N
MW356.69 g/mol
LogP4.00
Rot. Bonds3

About 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid

4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid (PubChem CID 68602194) has the molecular formula C15H8ClF3N2O3 and a molecular weight of 356.69 g/mol. Its IUPAC name is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid
PubChem CID68602194
Molecular FormulaC15H8ClF3N2O3
Molecular Weight356.69 g/mol
Exact Mass356.02
IUPAC Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid
SMILESCOc1cc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)cc1C(=O)O
InChIInChI=1S/C15H8ClF3N2O3/c1-24-12-4-11(16)8(3-9(12)14(22)23)10-6-21-13(15(17,18)19)2-7(10)5-20/h2-4,6H,1H3,(H,22,23)
InChIKeyDEEUECWMLPVKEQ-UHFFFAOYSA-N
XLogP4.00
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.69
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid?
The IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid (CID 68602194) is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid is COc1cc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)cc1C(=O)O.
What is the InChIKey of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid?
The InChIKey is DEEUECWMLPVKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N2O3/c1-24-12-4-11(16)8(3-9(12)14(22)23)10-6-21-13(15(17,18)19)2-7(10)5-20/h2-4,6H,1H3,(H,22,23).
What are the key properties of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid?
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid has a molecular weight of 356.69 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid is sourced from PubChem (CID 68602194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).