2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine

C17H10F3N3O3 — CID 47982784

IUPAC2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1cc(-c2ccccc2)ccc1Oc1nccc(C(F)(F)F)n1
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)15-8-9-21-16(22-15)26-14-7-6-12(10-13(14)23(24)25)11-4-2-1-3-5-11/h1-10H
InChIKeyQXWRDDMDWLYOAO-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.86
Rot. Bonds4

About 2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine

2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine (PubChem CID 47982784) has the molecular formula C17H10F3N3O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine
PubChem CID47982784
Molecular FormulaC17H10F3N3O3
Molecular Weight361.28 g/mol
Exact Mass361.07
IUPAC Name2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1cc(-c2ccccc2)ccc1Oc1nccc(C(F)(F)F)n1
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)15-8-9-21-16(22-15)26-14-7-6-12(10-13(14)23(24)25)11-4-2-1-3-5-11/h1-10H
InChIKeyQXWRDDMDWLYOAO-UHFFFAOYSA-N
XLogP4.86
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.86
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-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine (CID 47982784) is 2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine is O=[N+]([O-])c1cc(-c2ccccc2)ccc1Oc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine?
The InChIKey is QXWRDDMDWLYOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3/c18-17(19,20)15-8-9-21-16(22-15)26-14-7-6-12(10-13(14)23(24)25)11-4-2-1-3-5-11/h1-10H.
What are the key properties of 2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine?
2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine has a molecular weight of 361.28 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-4-phenylphenoxy)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 47982784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).