2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene

C13H7F3N2O5 — CID 27295

IUPAC2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H
InChIKeyHHMCAJWVGYGUEF-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.31
Rot. Bonds4

About 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene

2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene (PubChem CID 27295) has the molecular formula C13H7F3N2O5 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene
PubChem CID27295
Molecular FormulaC13H7F3N2O5
Molecular Weight328.20 g/mol
Exact Mass328.03
IUPAC Name2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H
InChIKeyHHMCAJWVGYGUEF-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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Related Compounds

1-Methoxy-4-methyl-2-nitrobenzene
CID 67058
2,4-Dinitro-1-phenoxybenzene
CID 75597
p-(Benzyloxy)nitrobenzene
CID 70842
Benzonitrile, 5-nitro-2-(4-(trifluoromethyl)phenoxy)-
CID 514849
2-Nitro-4-trifluoromethylanisole
CID 96748
1-(4-Butoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 245951
Benzonitrile, 5-nitro-2-(3-(trifluoromethyl)phenoxy)-
CID 514850
Benzonitrile, 5-nitro-2-(2-(trifluoromethyl)phenoxy)-
CID 514851
Benzyl 2-nitrophenyl ether
CID 736266
Benzonitrile, 4-(4-nitrophenoxy)-
CID 167618
2-Nitrophenyl P-tolyl ether
CID 3377310
1-Methoxy-2-nitro-4-phenylbenzene
CID 615238

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene (CID 27295) is 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene?
The InChIKey is HHMCAJWVGYGUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H.
What are the key properties of 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene?
2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)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-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 27295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).