5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile

C14H7F3N2O3 — CID 514851

IUPAC5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H7F3N2O3/c15-14(16,17)11-3-1-2-4-13(11)22-12-6-5-10(19(20)21)7-9(12)8-18/h1-7H
InChIKeyWQUYMOGVKUGHET-UHFFFAOYSA-N
MW308.22 g/mol
LogP4.28
Rot. Bonds3

About 5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile

5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 514851) has the molecular formula C14H7F3N2O3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID514851
Molecular FormulaC14H7F3N2O3
Molecular Weight308.22 g/mol
Exact Mass308.04
IUPAC Name5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H7F3N2O3/c15-14(16,17)11-3-1-2-4-13(11)22-12-6-5-10(19(20)21)7-9(12)8-18/h1-7H
InChIKeyWQUYMOGVKUGHET-UHFFFAOYSA-N
XLogP4.28
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 54.28
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 5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile (CID 514851) is 5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1C(F)(F)F.
What is the InChIKey of 5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is WQUYMOGVKUGHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O3/c15-14(16,17)11-3-1-2-4-13(11)22-12-6-5-10(19(20)21)7-9(12)8-18/h1-7H.
What are the key properties of 5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile?
5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 514851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).