1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene

C16H10F6N2O5 — CID 91028642

IUPAC1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene
SMILESO=[N+]([O-])c1ccccc1C(OC(c1ccccc1[N+](=O)[O-])C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10F6N2O5/c17-15(18,19)13(9-5-1-3-7-11(9)23(25)26)29-14(16(20,21)22)10-6-2-4-8-12(10)24(27)28/h1-8,13-14H
InChIKeyWNTHIQCIQNREJK-UHFFFAOYSA-N
MW424.25 g/mol
LogP5.43
Rot. Bonds6

About 1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene

1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene (PubChem CID 91028642) has the molecular formula C16H10F6N2O5 and a molecular weight of 424.25 g/mol. Its IUPAC name is 1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene.

Molecular Properties

Compound Name1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene
PubChem CID91028642
Molecular FormulaC16H10F6N2O5
Molecular Weight424.25 g/mol
Exact Mass424.05
IUPAC Name1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene
SMILESO=[N+]([O-])c1ccccc1C(OC(c1ccccc1[N+](=O)[O-])C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10F6N2O5/c17-15(18,19)13(9-5-1-3-7-11(9)23(25)26)29-14(16(20,21)22)10-6-2-4-8-12(10)24(27)28/h1-8,13-14H
InChIKeyWNTHIQCIQNREJK-UHFFFAOYSA-N
XLogP5.43
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 55.43
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 1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene?
The IUPAC name of 1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene (CID 91028642) is 1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene.
What is the SMILES notation for 1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene?
The canonical SMILES for 1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene is O=[N+]([O-])c1ccccc1C(OC(c1ccccc1[N+](=O)[O-])C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene?
The InChIKey is WNTHIQCIQNREJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O5/c17-15(18,19)13(9-5-1-3-7-11(9)23(25)26)29-14(16(20,21)22)10-6-2-4-8-12(10)24(27)28/h1-8,13-14H.
What are the key properties of 1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene?
1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene has a molecular weight of 424.25 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[2,2,2-trifluoro-1-[2,2,2-trifluoro-1-(2-nitrophenyl)ethoxy]ethyl]benzene is sourced from PubChem (CID 91028642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).