5-isocyanato-2-(trifluoromethyl)pyridine

C7H3F3N2O — CID 23082031

IUPAC5-isocyanato-2-(trifluoromethyl)pyridine
SMILESO=C=Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C7H3F3N2O/c8-7(9,10)6-2-1-5(3-11-6)12-4-13/h1-3H
InChIKeyPXRYPNYSTNPZAH-UHFFFAOYSA-N
MW188.11 g/mol
LogP2.07
Rot. Bonds1

About 5-isocyanato-2-(trifluoromethyl)pyridine

5-isocyanato-2-(trifluoromethyl)pyridine (PubChem CID 23082031) has the molecular formula C7H3F3N2O and a molecular weight of 188.11 g/mol. Its IUPAC name is 5-isocyanato-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-isocyanato-2-(trifluoromethyl)pyridine
PubChem CID23082031
Molecular FormulaC7H3F3N2O
Molecular Weight188.11 g/mol
Exact Mass188.02
IUPAC Name5-isocyanato-2-(trifluoromethyl)pyridine
SMILESO=C=Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C7H3F3N2O/c8-7(9,10)6-2-1-5(3-11-6)12-4-13/h1-3H
InChIKeyPXRYPNYSTNPZAH-UHFFFAOYSA-N
XLogP2.07
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-isocyanato-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-isocyanato-2-(trifluoromethyl)pyridine (CID 23082031) is 5-isocyanato-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-isocyanato-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-isocyanato-2-(trifluoromethyl)pyridine is O=C=Nc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-isocyanato-2-(trifluoromethyl)pyridine?
The InChIKey is PXRYPNYSTNPZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2O/c8-7(9,10)6-2-1-5(3-11-6)12-4-13/h1-3H.
What are the key properties of 5-isocyanato-2-(trifluoromethyl)pyridine?
5-isocyanato-2-(trifluoromethyl)pyridine has a molecular weight of 188.11 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 23082031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).