methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate

C12H12ClF3N2O2 — CID 165482936

IUPACmethyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2c1CN(CC(F)(F)F)CC2
InChIInChI=1S/C12H12ClF3N2O2/c1-20-11(19)7-4-10(13)17-9-2-3-18(5-8(7)9)6-12(14,15)16/h4H,2-3,5-6H2,1H3
InChIKeyOWZOVRAIYGSRGS-UHFFFAOYSA-N
MW308.69 g/mol
LogP2.44
Rot. Bonds2

About methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate

methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate (PubChem CID 165482936) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate
PubChem CID165482936
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Namemethyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2c1CN(CC(F)(F)F)CC2
InChIInChI=1S/C12H12ClF3N2O2/c1-20-11(19)7-4-10(13)17-9-2-3-18(5-8(7)9)6-12(14,15)16/h4H,2-3,5-6H2,1H3
InChIKeyOWZOVRAIYGSRGS-UHFFFAOYSA-N
XLogP2.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate with MolForge

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Related Compounds

methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
CID 170735393
methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate
CID 98062483
methyl 5-chloro-4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-1-phenylpyrazole-3-carboxylate
CID 135942804
methyl 6-chloro-1-methylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206521
methyl 2-amino-6,7-dihydro-5H-cyclopenta[b]pyridine-4-carboxylate
CID 89272080
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200
2-propyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 166883881
methyl 2-chloro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133054057
methyl 5-(methylsulfamoyl)-2-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]amino]benzoate
CID 177315527
5-(2,2,2-trifluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 145225750
methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482
methyl 2-chloroquinoline-4-carboxylate
CID 5202936

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate (CID 165482936) is methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate is COC(=O)c1cc(Cl)nc2c1CN(CC(F)(F)F)CC2.
What is the InChIKey of methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate?
The InChIKey is OWZOVRAIYGSRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c1-20-11(19)7-4-10(13)17-9-2-3-18(5-8(7)9)6-12(14,15)16/h4H,2-3,5-6H2,1H3.
What are the key properties of methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate?
methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate has a molecular weight of 308.69 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate is sourced from PubChem (CID 165482936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).