3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine

C14H10F8N4O4 — CID 161358658

IUPAC3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
SMILESNc1cnc(OCC(F)(F)F)c(F)c1.O=[N+]([O-])c1cnc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C7H4F4N2O3.C7H6F4N2O/c8-5-1-4(13(14)15)2-12-6(5)16-3-7(9,10)11;8-5-1-4(12)2-13-6(5)14-3-7(9,10)11/h1-2H,3H2;1-2H,3,12H2
InChIKeyVOWNBAAXEJLVDN-UHFFFAOYSA-N
MW450.24 g/mol
LogP3.81
Rot. Bonds5

About 3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine

3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine (PubChem CID 161358658) has the molecular formula C14H10F8N4O4 and a molecular weight of 450.24 g/mol. Its IUPAC name is 3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine.

Molecular Properties

Compound Name3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
PubChem CID161358658
Molecular FormulaC14H10F8N4O4
Molecular Weight450.24 g/mol
Exact Mass450.06
IUPAC Name3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
SMILESNc1cnc(OCC(F)(F)F)c(F)c1.O=[N+]([O-])c1cnc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C7H4F4N2O3.C7H6F4N2O/c8-5-1-4(13(14)15)2-12-6(5)16-3-7(9,10)11;8-5-1-4(12)2-13-6(5)14-3-7(9,10)11/h1-2H,3H2;1-2H,3,12H2
InChIKeyVOWNBAAXEJLVDN-UHFFFAOYSA-N
XLogP3.81
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine?
The IUPAC name of 3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine (CID 161358658) is 3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine.
What is the SMILES notation for 3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine?
The canonical SMILES for 3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine is Nc1cnc(OCC(F)(F)F)c(F)c1.O=[N+]([O-])c1cnc(OCC(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine?
The InChIKey is VOWNBAAXEJLVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F4N2O3.C7H6F4N2O/c8-5-1-4(13(14)15)2-12-6(5)16-3-7(9,10)11;8-5-1-4(12)2-13-6(5)14-3-7(9,10)11/h1-2H,3H2;1-2H,3,12H2.
What are the key properties of 3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine?
3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine has a molecular weight of 450.24 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine;5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-amine is sourced from PubChem (CID 161358658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).