6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine

C13H9F3N2O4 — CID 139827969

IUPAC6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCOc1ccc([N+](=O)[O-])c(Oc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N2O4/c1-21-11-6-5-10(18(19)20)12(17-11)22-9-4-2-3-8(7-9)13(14,15)16/h2-7H,1H3
InChIKeyUXYUEFAPAKFQSM-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.81
Rot. Bonds4

About 6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine

6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine (PubChem CID 139827969) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is 6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine.

Molecular Properties

Compound Name6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine
PubChem CID139827969
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCOc1ccc([N+](=O)[O-])c(Oc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N2O4/c1-21-11-6-5-10(18(19)20)12(17-11)22-9-4-2-3-8(7-9)13(14,15)16/h2-7H,1H3
InChIKeyUXYUEFAPAKFQSM-UHFFFAOYSA-N
XLogP3.81
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine?
The IUPAC name of 6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine (CID 139827969) is 6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine.
What is the SMILES notation for 6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine?
The canonical SMILES for 6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine is COc1ccc([N+](=O)[O-])c(Oc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine?
The InChIKey is UXYUEFAPAKFQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c1-21-11-6-5-10(18(19)20)12(17-11)22-9-4-2-3-8(7-9)13(14,15)16/h2-7H,1H3.
What are the key properties of 6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine?
6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine has a molecular weight of 314.22 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-nitro-2-[3-(trifluoromethyl)phenoxy]pyridine is sourced from PubChem (CID 139827969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).