2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene

C15H12F3NO4 — CID 12960211

IUPAC2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3NO4/c1-2-22-14-9-12(7-8-13(14)19(20)21)23-11-5-3-10(4-6-11)15(16,17)18/h3-9H,2H2,1H3
InChIKeyNZNNBZARHMXARB-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.80
Rot. Bonds5

About 2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene

2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene (PubChem CID 12960211) has the molecular formula C15H12F3NO4 and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene
PubChem CID12960211
Molecular FormulaC15H12F3NO4
Molecular Weight327.26 g/mol
Exact Mass327.07
IUPAC Name2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3NO4/c1-2-22-14-9-12(7-8-13(14)19(20)21)23-11-5-3-10(4-6-11)15(16,17)18/h3-9H,2H2,1H3
InChIKeyNZNNBZARHMXARB-UHFFFAOYSA-N
XLogP4.80
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.80
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 2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene (CID 12960211) is 2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene is CCOc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene?
The InChIKey is NZNNBZARHMXARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4/c1-2-22-14-9-12(7-8-13(14)19(20)21)23-11-5-3-10(4-6-11)15(16,17)18/h3-9H,2H2,1H3.
What are the key properties of 2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene?
2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene has a molecular weight of 327.26 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-nitro-4-[4-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 12960211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).