ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate

C15H11ClF3NO2 — CID 162534913

IUPACethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H11ClF3NO2/c1-2-22-14(21)10-5-3-4-9(6-10)13-12(16)7-11(8-20-13)15(17,18)19/h3-8H,2H2,1H3
InChIKeyNYTBALXJXLKEEI-UHFFFAOYSA-N
MW329.71 g/mol
LogP4.60
Rot. Bonds3

About ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate

ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate (PubChem CID 162534913) has the molecular formula C15H11ClF3NO2 and a molecular weight of 329.71 g/mol. Its IUPAC name is ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate
PubChem CID162534913
Molecular FormulaC15H11ClF3NO2
Molecular Weight329.71 g/mol
Exact Mass329.04
IUPAC Nameethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H11ClF3NO2/c1-2-22-14(21)10-5-3-4-9(6-10)13-12(16)7-11(8-20-13)15(17,18)19/h3-8H,2H2,1H3
InChIKeyNYTBALXJXLKEEI-UHFFFAOYSA-N
XLogP4.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate?
The IUPAC name of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate (CID 162534913) is ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate.
What is the SMILES notation for ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate?
The canonical SMILES for ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate is CCOC(=O)c1cccc(-c2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate?
The InChIKey is NYTBALXJXLKEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO2/c1-2-22-14(21)10-5-3-4-9(6-10)13-12(16)7-11(8-20-13)15(17,18)19/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate?
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate has a molecular weight of 329.71 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 162534913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).