1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene

C13H7F3N2O4 — CID 169099644

IUPAC1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2ccccc2C(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7F3N2O4/c14-13(15,16)12-4-2-1-3-11(12)8-5-9(17(19)20)7-10(6-8)18(21)22/h1-7H
InChIKeyLMZBQRGRARQBSG-UHFFFAOYSA-N
MW312.20 g/mol
LogP4.19
Rot. Bonds3

About 1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene

1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene (PubChem CID 169099644) has the molecular formula C13H7F3N2O4 and a molecular weight of 312.20 g/mol. Its IUPAC name is 1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
PubChem CID169099644
Molecular FormulaC13H7F3N2O4
Molecular Weight312.20 g/mol
Exact Mass312.04
IUPAC Name1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2ccccc2C(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7F3N2O4/c14-13(15,16)12-4-2-1-3-11(12)8-5-9(17(19)20)7-10(6-8)18(21)22/h1-7H
InChIKeyLMZBQRGRARQBSG-UHFFFAOYSA-N
XLogP4.19
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene (CID 169099644) is 1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1cc(-c2ccccc2C(F)(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene?
The InChIKey is LMZBQRGRARQBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O4/c14-13(15,16)12-4-2-1-3-11(12)8-5-9(17(19)20)7-10(6-8)18(21)22/h1-7H.
What are the key properties of 1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene?
1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene has a molecular weight of 312.20 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 169099644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).