ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

C13H9ClF4N2O2 — CID 86650142

IUPACethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(C)c(F)c(Cl)nc2nc1C(F)(F)F
InChIInChI=1S/C13H9ClF4N2O2/c1-3-22-12(21)7-4-6-5(2)8(15)10(14)20-11(6)19-9(7)13(16,17)18/h4H,3H2,1-2H3
InChIKeyBXVLPBXISDBMCQ-UHFFFAOYSA-N
MW336.67 g/mol
LogP3.93
Rot. Bonds2

About ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (PubChem CID 86650142) has the molecular formula C13H9ClF4N2O2 and a molecular weight of 336.67 g/mol. Its IUPAC name is ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
PubChem CID86650142
Molecular FormulaC13H9ClF4N2O2
Molecular Weight336.67 g/mol
Exact Mass336.03
IUPAC Nameethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(C)c(F)c(Cl)nc2nc1C(F)(F)F
InChIInChI=1S/C13H9ClF4N2O2/c1-3-22-12(21)7-4-6-5(2)8(15)10(14)20-11(6)19-9(7)13(16,17)18/h4H,3H2,1-2H3
InChIKeyBXVLPBXISDBMCQ-UHFFFAOYSA-N
XLogP3.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.67
LogP ≤ 53.93
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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Related Compounds

ethyl 5-chloro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224634
ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601976
ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 2782648
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125
ethyl 6-amino-5-iodo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 118275238
ethyl 7-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224642
ethyl 7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601804
ethyl 7-[ethyl(methyl)amino]-6-fluoro-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66602193
ethyl 6-fluoro-7-(2-methylpropyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66602348
ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224649
ethyl 2,6-dichloro-5-fluoro-4-methylpyridine-3-carboxylate
CID 23364517
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (CID 86650142) is ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cc2c(C)c(F)c(Cl)nc2nc1C(F)(F)F.
What is the InChIKey of ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is BXVLPBXISDBMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4N2O2/c1-3-22-12(21)7-4-6-5(2)8(15)10(14)20-11(6)19-9(7)13(16,17)18/h4H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 336.67 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-fluoro-5-methyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 86650142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).