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

C9H6F6N2O4 — CID 12868380

IUPAC5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
SMILESO=[N+]([O-])c1cnc(OCC(F)(F)F)cc1OCC(F)(F)F
InChIInChI=1S/C9H6F6N2O4/c10-8(11,12)3-20-6-1-7(21-4-9(13,14)15)16-2-5(6)17(18)19/h1-2H,3-4H2
InChIKeyZKSBDAQNOKROBG-UHFFFAOYSA-N
MW320.15 g/mol
LogP2.87
Rot. Bonds5

About 5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine

5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine (PubChem CID 12868380) has the molecular formula C9H6F6N2O4 and a molecular weight of 320.15 g/mol. Its IUPAC name is 5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine.

Molecular Properties

Compound Name5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
PubChem CID12868380
Molecular FormulaC9H6F6N2O4
Molecular Weight320.15 g/mol
Exact Mass320.02
IUPAC Name5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
SMILESO=[N+]([O-])c1cnc(OCC(F)(F)F)cc1OCC(F)(F)F
InChIInChI=1S/C9H6F6N2O4/c10-8(11,12)3-20-6-1-7(21-4-9(13,14)15)16-2-5(6)17(18)19/h1-2H,3-4H2
InChIKeyZKSBDAQNOKROBG-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

5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid
CID 114089663
2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)pyridine;6-fluoro-4-(2,2,2-trifluoroethoxy)pyridin-3-amine;palladium
CID 161278647
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]acetate
CID 126645382
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine
CID 106750124
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373
N'-hydroxy-5-nitro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboximidamide
CID 103470634
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
4-chloro-2-nitro-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
CID 46467097
2-fluoro-3-iodo-5-nitro-6-(2,2,2-trifluoroethoxy)pyridine
CID 155234464
3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 161358659

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine?
The IUPAC name of 5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine (CID 12868380) is 5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine.
What is the SMILES notation for 5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine?
The canonical SMILES for 5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine is O=[N+]([O-])c1cnc(OCC(F)(F)F)cc1OCC(F)(F)F.
What is the InChIKey of 5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine?
The InChIKey is ZKSBDAQNOKROBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6N2O4/c10-8(11,12)3-20-6-1-7(21-4-9(13,14)15)16-2-5(6)17(18)19/h1-2H,3-4H2.
What are the key properties of 5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine?
5-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 5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine is sourced from PubChem (CID 12868380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).