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

C14H6F6N2O5 — CID 2799020

IUPAC2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6F6N2O5/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H
InChIKeyRNYZRNGBNIOOHT-UHFFFAOYSA-N
MW396.20 g/mol
LogP5.33
Rot. Bonds4

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

2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene (PubChem CID 2799020) has the molecular formula C14H6F6N2O5 and a molecular weight of 396.20 g/mol. Its IUPAC name is 2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene
PubChem CID2799020
Molecular FormulaC14H6F6N2O5
Molecular Weight396.20 g/mol
Exact Mass396.02
IUPAC Name2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6F6N2O5/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H
InChIKeyRNYZRNGBNIOOHT-UHFFFAOYSA-N
XLogP5.33
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.20
LogP ≤ 55.33
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 2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene (CID 2799020) is 2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The InChIKey is RNYZRNGBNIOOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6N2O5/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H.
What are the key properties of 2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene?
2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene has a molecular weight of 396.20 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[2-nitro-4-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2799020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).