2-isocyanato-5-(trifluoromethyl)pyrazine

C6H2F3N3O — CID 20567021

IUPAC2-isocyanato-5-(trifluoromethyl)pyrazine
SMILESO=C=Nc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C6H2F3N3O/c7-6(8,9)4-1-11-5(2-10-4)12-3-13/h1-2H
InChIKeyPKGWKOBOBCLZFT-UHFFFAOYSA-N
MW189.10 g/mol
LogP1.46
Rot. Bonds1

About 2-isocyanato-5-(trifluoromethyl)pyrazine

2-isocyanato-5-(trifluoromethyl)pyrazine (PubChem CID 20567021) has the molecular formula C6H2F3N3O and a molecular weight of 189.10 g/mol. Its IUPAC name is 2-isocyanato-5-(trifluoromethyl)pyrazine.

Molecular Properties

Compound Name2-isocyanato-5-(trifluoromethyl)pyrazine
PubChem CID20567021
Molecular FormulaC6H2F3N3O
Molecular Weight189.10 g/mol
Exact Mass189.01
IUPAC Name2-isocyanato-5-(trifluoromethyl)pyrazine
SMILESO=C=Nc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C6H2F3N3O/c7-6(8,9)4-1-11-5(2-10-4)12-3-13/h1-2H
InChIKeyPKGWKOBOBCLZFT-UHFFFAOYSA-N
XLogP1.46
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-5-(trifluoromethyl)pyrazine?
The IUPAC name of 2-isocyanato-5-(trifluoromethyl)pyrazine (CID 20567021) is 2-isocyanato-5-(trifluoromethyl)pyrazine.
What is the SMILES notation for 2-isocyanato-5-(trifluoromethyl)pyrazine?
The canonical SMILES for 2-isocyanato-5-(trifluoromethyl)pyrazine is O=C=Nc1cnc(C(F)(F)F)cn1.
What is the InChIKey of 2-isocyanato-5-(trifluoromethyl)pyrazine?
The InChIKey is PKGWKOBOBCLZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3N3O/c7-6(8,9)4-1-11-5(2-10-4)12-3-13/h1-2H.
What are the key properties of 2-isocyanato-5-(trifluoromethyl)pyrazine?
2-isocyanato-5-(trifluoromethyl)pyrazine has a molecular weight of 189.10 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-(trifluoromethyl)pyrazine is sourced from PubChem (CID 20567021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).