2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate

C9H7ClF3NO3 — CID 118111495

IUPAC2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCn1cc(C(=O)OCC(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C9H7ClF3NO3/c1-14-3-5(2-6(10)7(14)15)8(16)17-4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyLEANXUURKUSLGG-UHFFFAOYSA-N
MW269.61 g/mol
LogP1.76
Rot. Bonds2

About 2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate

2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 118111495) has the molecular formula C9H7ClF3NO3 and a molecular weight of 269.61 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate
PubChem CID118111495
Molecular FormulaC9H7ClF3NO3
Molecular Weight269.61 g/mol
Exact Mass269.01
IUPAC Name2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCn1cc(C(=O)OCC(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C9H7ClF3NO3/c1-14-3-5(2-6(10)7(14)15)8(16)17-4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyLEANXUURKUSLGG-UHFFFAOYSA-N
XLogP1.76
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.61
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate (CID 118111495) is 2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate is Cn1cc(C(=O)OCC(F)(F)F)cc(Cl)c1=O.
What is the InChIKey of 2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is LEANXUURKUSLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3/c1-14-3-5(2-6(10)7(14)15)8(16)17-4-9(11,12)13/h2-3H,4H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 269.61 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 118111495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).