ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate

C13H10ClF3N2O2 — CID 86720177

IUPACethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2cc(C(F)(F)F)cnc2c1C
InChIInChI=1S/C13H10ClF3N2O2/c1-3-21-12(20)9-6(2)10-8(19-11(9)14)4-7(5-18-10)13(15,16)17/h4-5H,3H2,1-2H3
InChIKeyWBKMLYDACJQOLO-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.79
Rot. Bonds2

About ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate

ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate (PubChem CID 86720177) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate
PubChem CID86720177
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Nameethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2cc(C(F)(F)F)cnc2c1C
InChIInChI=1S/C13H10ClF3N2O2/c1-3-21-12(20)9-6(2)10-8(19-11(9)14)4-7(5-18-10)13(15,16)17/h4-5H,3H2,1-2H3
InChIKeyWBKMLYDACJQOLO-UHFFFAOYSA-N
XLogP3.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate (CID 86720177) is ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(Cl)nc2cc(C(F)(F)F)cnc2c1C.
What is the InChIKey of ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate?
The InChIKey is WBKMLYDACJQOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-3-21-12(20)9-6(2)10-8(19-11(9)14)4-7(5-18-10)13(15,16)17/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate?
ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate has a molecular weight of 318.68 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 86720177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).