2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene

C13H7F3N2O5 — CID 21499889

IUPAC2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-4-10(5-2-8)23-12-6-3-9(17(19)20)7-11(12)18(21)22/h1-7H
InChIKeyZJUZSGVSLWLTBM-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.31
Rot. Bonds4

About 2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene

2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene (PubChem CID 21499889) has the molecular formula C13H7F3N2O5 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene
PubChem CID21499889
Molecular FormulaC13H7F3N2O5
Molecular Weight328.20 g/mol
Exact Mass328.03
IUPAC Name2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-4-10(5-2-8)23-12-6-3-9(17(19)20)7-11(12)18(21)22/h1-7H
InChIKeyZJUZSGVSLWLTBM-UHFFFAOYSA-N
XLogP4.31
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.31
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 2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene (CID 21499889) is 2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene is O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene?
The InChIKey is ZJUZSGVSLWLTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-4-10(5-2-8)23-12-6-3-9(17(19)20)7-11(12)18(21)22/h1-7H.
What are the key properties of 2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene?
2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene has a molecular weight of 328.20 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1-[4-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 21499889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).