4-isocyanato-2,6-bis(trifluoromethyl)pyridine

C8H2F6N2O — CID 12945237

IUPAC4-isocyanato-2,6-bis(trifluoromethyl)pyridine
SMILESO=C=Nc1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C8H2F6N2O/c9-7(10,11)5-1-4(15-3-17)2-6(16-5)8(12,13)14/h1-2H
InChIKeyZYOMICXXLAKTLG-UHFFFAOYSA-N
MW256.11 g/mol
LogP3.09
Rot. Bonds1

About 4-isocyanato-2,6-bis(trifluoromethyl)pyridine

4-isocyanato-2,6-bis(trifluoromethyl)pyridine (PubChem CID 12945237) has the molecular formula C8H2F6N2O and a molecular weight of 256.11 g/mol. Its IUPAC name is 4-isocyanato-2,6-bis(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-isocyanato-2,6-bis(trifluoromethyl)pyridine
PubChem CID12945237
Molecular FormulaC8H2F6N2O
Molecular Weight256.11 g/mol
Exact Mass256.01
IUPAC Name4-isocyanato-2,6-bis(trifluoromethyl)pyridine
SMILESO=C=Nc1cc(C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C8H2F6N2O/c9-7(10,11)5-1-4(15-3-17)2-6(16-5)8(12,13)14/h1-2H
InChIKeyZYOMICXXLAKTLG-UHFFFAOYSA-N
XLogP3.09
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 53.09
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 4-isocyanato-2,6-bis(trifluoromethyl)pyridine?
The IUPAC name of 4-isocyanato-2,6-bis(trifluoromethyl)pyridine (CID 12945237) is 4-isocyanato-2,6-bis(trifluoromethyl)pyridine.
What is the SMILES notation for 4-isocyanato-2,6-bis(trifluoromethyl)pyridine?
The canonical SMILES for 4-isocyanato-2,6-bis(trifluoromethyl)pyridine is O=C=Nc1cc(C(F)(F)F)nc(C(F)(F)F)c1.
What is the InChIKey of 4-isocyanato-2,6-bis(trifluoromethyl)pyridine?
The InChIKey is ZYOMICXXLAKTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F6N2O/c9-7(10,11)5-1-4(15-3-17)2-6(16-5)8(12,13)14/h1-2H.
What are the key properties of 4-isocyanato-2,6-bis(trifluoromethyl)pyridine?
4-isocyanato-2,6-bis(trifluoromethyl)pyridine has a molecular weight of 256.11 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2,6-bis(trifluoromethyl)pyridine is sourced from PubChem (CID 12945237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).