4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile

C14H6F3N3O5 — CID 2799119

IUPAC4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H6F3N3O5/c15-14(16,17)9-5-11(19(21)22)13(12(6-9)20(23)24)25-10-3-1-8(7-18)2-4-10/h1-6H
InChIKeyPOMVXMJASACHTI-UHFFFAOYSA-N
MW353.21 g/mol
LogP4.19
Rot. Bonds4

About 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile

4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 2799119) has the molecular formula C14H6F3N3O5 and a molecular weight of 353.21 g/mol. Its IUPAC name is 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID2799119
Molecular FormulaC14H6F3N3O5
Molecular Weight353.21 g/mol
Exact Mass353.03
IUPAC Name4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H6F3N3O5/c15-14(16,17)9-5-11(19(21)22)13(12(6-9)20(23)24)25-10-3-1-8(7-18)2-4-10/h1-6H
InChIKeyPOMVXMJASACHTI-UHFFFAOYSA-N
XLogP4.19
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile (CID 2799119) is 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile is N#Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is POMVXMJASACHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3N3O5/c15-14(16,17)9-5-11(19(21)22)13(12(6-9)20(23)24)25-10-3-1-8(7-18)2-4-10/h1-6H.
What are the key properties of 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile?
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 353.21 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 2799119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).