3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine

C12H6ClF3N2O3 — CID 2775736

IUPAC3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C12H6ClF3N2O3/c13-10-5-7(12(14,15)16)6-17-11(10)21-9-3-1-8(2-4-9)18(19)20/h1-6H
InChIKeyHYDDMDMPOBVPLO-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.45
Rot. Bonds3

About 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine

3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine (PubChem CID 2775736) has the molecular formula C12H6ClF3N2O3 and a molecular weight of 318.64 g/mol. Its IUPAC name is 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine
PubChem CID2775736
Molecular FormulaC12H6ClF3N2O3
Molecular Weight318.64 g/mol
Exact Mass318.00
IUPAC Name3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C12H6ClF3N2O3/c13-10-5-7(12(14,15)16)6-17-11(10)21-9-3-1-8(2-4-9)18(19)20/h1-6H
InChIKeyHYDDMDMPOBVPLO-UHFFFAOYSA-N
XLogP4.45
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.45
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 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine (CID 2775736) is 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine is O=[N+]([O-])c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine?
The InChIKey is HYDDMDMPOBVPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O3/c13-10-5-7(12(14,15)16)6-17-11(10)21-9-3-1-8(2-4-9)18(19)20/h1-6H.
What are the key properties of 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine?
3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine has a molecular weight of 318.64 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2775736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).