2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol

C19H11F3N2O7 — CID 18353841

IUPAC2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol
SMILESO=[N+]([O-])c1ccc(Oc2c(F)c(O)c([N+](=O)[O-])c(F)c2F)cc1OCc1ccccc1
InChIInChI=1S/C19H11F3N2O7/c20-14-15(21)19(16(22)18(25)17(14)24(28)29)31-11-6-7-12(23(26)27)13(8-11)30-9-10-4-2-1-3-5-10/h1-8,25H,9H2
InChIKeyWVUMNADYGYAOAP-UHFFFAOYSA-N
MW436.30 g/mol
LogP5.00
Rot. Bonds7

About 2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol

2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol (PubChem CID 18353841) has the molecular formula C19H11F3N2O7 and a molecular weight of 436.30 g/mol. Its IUPAC name is 2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol.

Molecular Properties

Compound Name2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol
PubChem CID18353841
Molecular FormulaC19H11F3N2O7
Molecular Weight436.30 g/mol
Exact Mass436.05
IUPAC Name2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol
SMILESO=[N+]([O-])c1ccc(Oc2c(F)c(O)c([N+](=O)[O-])c(F)c2F)cc1OCc1ccccc1
InChIInChI=1S/C19H11F3N2O7/c20-14-15(21)19(16(22)18(25)17(14)24(28)29)31-11-6-7-12(23(26)27)13(8-11)30-9-10-4-2-1-3-5-10/h1-8,25H,9H2
InChIKeyWVUMNADYGYAOAP-UHFFFAOYSA-N
XLogP5.00
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol?
The IUPAC name of 2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol (CID 18353841) is 2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol.
What is the SMILES notation for 2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol?
The canonical SMILES for 2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol is O=[N+]([O-])c1ccc(Oc2c(F)c(O)c([N+](=O)[O-])c(F)c2F)cc1OCc1ccccc1.
What is the InChIKey of 2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol?
The InChIKey is WVUMNADYGYAOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O7/c20-14-15(21)19(16(22)18(25)17(14)24(28)29)31-11-6-7-12(23(26)27)13(8-11)30-9-10-4-2-1-3-5-10/h1-8,25H,9H2.
What are the key properties of 2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol?
2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol has a molecular weight of 436.30 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-6-nitro-3-(4-nitro-3-phenylmethoxyphenoxy)phenol is sourced from PubChem (CID 18353841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).