3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine

C9H6F6N2O4 — CID 613687

IUPAC3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
SMILESO=[N+]([O-])c1c(OCC(F)(F)F)ccnc1OCC(F)(F)F
InChIInChI=1S/C9H6F6N2O4/c10-8(11,12)3-20-5-1-2-16-7(6(5)17(18)19)21-4-9(13,14)15/h1-2H,3-4H2
InChIKeyCTKBEFZWLQISHJ-UHFFFAOYSA-N
MW320.15 g/mol
LogP2.87
Rot. Bonds5

About 3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine

3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine (PubChem CID 613687) has the molecular formula C9H6F6N2O4 and a molecular weight of 320.15 g/mol. Its IUPAC name is 3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine.

Molecular Properties

Compound Name3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
PubChem CID613687
Molecular FormulaC9H6F6N2O4
Molecular Weight320.15 g/mol
Exact Mass320.02
IUPAC Name3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
SMILESO=[N+]([O-])c1c(OCC(F)(F)F)ccnc1OCC(F)(F)F
InChIInChI=1S/C9H6F6N2O4/c10-8(11,12)3-20-5-1-2-16-7(6(5)17(18)19)21-4-9(13,14)15/h1-2H,3-4H2
InChIKeyCTKBEFZWLQISHJ-UHFFFAOYSA-N
XLogP2.87
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(4-Fluorophenoxy)-3-nitropyridine
CID 2737458
2-(2,4-Difluorophenoxy)-3-nitropyridine
CID 2737038
2-(2-Fluorophenoxy)-3-nitropyridine
CID 2737457
2-Methoxy-3-nitropyridine
CID 253219
4-Ethoxy-3-nitropyridine
CID 356305
5-Nitro-2-(3-pyridyloxy)pyridine
CID 272939
4-Ethoxy-3-nitropyridine hydrochloride
CID 12407497
2-(4-Methoxyphenoxy)-3-nitropyridine
CID 2775040
2-Butoxy-5-nitropyridine
CID 246773
2-Ethoxy-5-nitropyridine
CID 295864
5-Nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 613718
3-Nitro-2-(3-nitrophenoxy)pyridine
CID 253655

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine?
The IUPAC name of 3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine (CID 613687) is 3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine.
What is the SMILES notation for 3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine?
The canonical SMILES for 3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine is O=[N+]([O-])c1c(OCC(F)(F)F)ccnc1OCC(F)(F)F.
What is the InChIKey of 3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine?
The InChIKey is CTKBEFZWLQISHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6N2O4/c10-8(11,12)3-20-5-1-2-16-7(6(5)17(18)19)21-4-9(13,14)15/h1-2H,3-4H2.
What are the key properties of 3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine?
3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine has a molecular weight of 320.15 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine is sourced from PubChem (CID 613687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).