5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine

C8H7F3N2O3 — CID 129216581

IUPAC5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine
SMILESCc1cnc([N+](=O)[O-])c(OCC(F)(F)F)c1
InChIInChI=1S/C8H7F3N2O3/c1-5-2-6(16-4-8(9,10)11)7(12-3-5)13(14)15/h2-3H,4H2,1H3
InChIKeyKGSHUSTZRNJJMD-UHFFFAOYSA-N
MW236.15 g/mol
LogP2.24
Rot. Bonds3

About 5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine

5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine (PubChem CID 129216581) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine.

Molecular Properties

Compound Name5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine
PubChem CID129216581
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine
SMILESCc1cnc([N+](=O)[O-])c(OCC(F)(F)F)c1
InChIInChI=1S/C8H7F3N2O3/c1-5-2-6(16-4-8(9,10)11)7(12-3-5)13(14)15/h2-3H,4H2,1H3
InChIKeyKGSHUSTZRNJJMD-UHFFFAOYSA-N
XLogP2.24
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine?
The IUPAC name of 5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine (CID 129216581) is 5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine.
What is the SMILES notation for 5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine?
The canonical SMILES for 5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine is Cc1cnc([N+](=O)[O-])c(OCC(F)(F)F)c1.
What is the InChIKey of 5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine?
The InChIKey is KGSHUSTZRNJJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c1-5-2-6(16-4-8(9,10)11)7(12-3-5)13(14)15/h2-3H,4H2,1H3.
What are the key properties of 5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine?
5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine has a molecular weight of 236.15 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-nitro-3-(2,2,2-trifluoroethoxy)pyridine is sourced from PubChem (CID 129216581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).