2,4,6-trifluoro-5-nitropyrimidine

C4F3N3O2 — CID 23235413

IUPAC2,4,6-trifluoro-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(F)nc(F)nc1F
InChIInChI=1S/C4F3N3O2/c5-2-1(10(11)12)3(6)9-4(7)8-2
InChIKeyMLLSXQLOUGEEGV-UHFFFAOYSA-N
MW179.06 g/mol
LogP0.80
Rot. Bonds1

About 2,4,6-trifluoro-5-nitropyrimidine

2,4,6-trifluoro-5-nitropyrimidine (PubChem CID 23235413) has the molecular formula C4F3N3O2 and a molecular weight of 179.06 g/mol. Its IUPAC name is 2,4,6-trifluoro-5-nitropyrimidine.

Molecular Properties

Compound Name2,4,6-trifluoro-5-nitropyrimidine
PubChem CID23235413
Molecular FormulaC4F3N3O2
Molecular Weight179.06 g/mol
Exact Mass178.99
IUPAC Name2,4,6-trifluoro-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(F)nc(F)nc1F
InChIInChI=1S/C4F3N3O2/c5-2-1(10(11)12)3(6)9-4(7)8-2
InChIKeyMLLSXQLOUGEEGV-UHFFFAOYSA-N
XLogP0.80
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 50.80
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 2,4,6-trifluoro-5-nitropyrimidine?
The IUPAC name of 2,4,6-trifluoro-5-nitropyrimidine (CID 23235413) is 2,4,6-trifluoro-5-nitropyrimidine.
What is the SMILES notation for 2,4,6-trifluoro-5-nitropyrimidine?
The canonical SMILES for 2,4,6-trifluoro-5-nitropyrimidine is O=[N+]([O-])c1c(F)nc(F)nc1F.
What is the InChIKey of 2,4,6-trifluoro-5-nitropyrimidine?
The InChIKey is MLLSXQLOUGEEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F3N3O2/c5-2-1(10(11)12)3(6)9-4(7)8-2.
What are the key properties of 2,4,6-trifluoro-5-nitropyrimidine?
2,4,6-trifluoro-5-nitropyrimidine has a molecular weight of 179.06 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoro-5-nitropyrimidine is sourced from PubChem (CID 23235413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).