1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene

C19H10F4N2O6 — CID 18353840

IUPAC1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2c(F)c(F)c([N+](=O)[O-])c(F)c2F)cc1OCc1ccccc1
InChIInChI=1S/C19H10F4N2O6/c20-14-16(22)19(17(23)15(21)18(14)25(28)29)31-11-6-7-12(24(26)27)13(8-11)30-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyNIGHGEORDZSOFQ-UHFFFAOYSA-N
MW438.29 g/mol
LogP5.43
Rot. Bonds7

About 1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene

1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene (PubChem CID 18353840) has the molecular formula C19H10F4N2O6 and a molecular weight of 438.29 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene
PubChem CID18353840
Molecular FormulaC19H10F4N2O6
Molecular Weight438.29 g/mol
Exact Mass438.05
IUPAC Name1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2c(F)c(F)c([N+](=O)[O-])c(F)c2F)cc1OCc1ccccc1
InChIInChI=1S/C19H10F4N2O6/c20-14-16(22)19(17(23)15(21)18(14)25(28)29)31-11-6-7-12(24(26)27)13(8-11)30-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyNIGHGEORDZSOFQ-UHFFFAOYSA-N
XLogP5.43
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.29
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene (CID 18353840) is 1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene is O=[N+]([O-])c1ccc(Oc2c(F)c(F)c([N+](=O)[O-])c(F)c2F)cc1OCc1ccccc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene?
The InChIKey is NIGHGEORDZSOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F4N2O6/c20-14-16(22)19(17(23)15(21)18(14)25(28)29)31-11-6-7-12(24(26)27)13(8-11)30-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene?
1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene has a molecular weight of 438.29 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-nitro-6-(4-nitro-3-phenylmethoxyphenoxy)benzene is sourced from PubChem (CID 18353840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).