4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine

C7H2F4N2O — CID 141259299

IUPAC4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine
SMILESO=C=Nc1nccc(F)c1C(F)(F)F
InChIInChI=1S/C7H2F4N2O/c8-4-1-2-12-6(13-3-14)5(4)7(9,10)11/h1-2H
InChIKeyJMJALDQUANOLTO-UHFFFAOYSA-N
MW206.10 g/mol
LogP2.21
Rot. Bonds1

About 4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine

4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine (PubChem CID 141259299) has the molecular formula C7H2F4N2O and a molecular weight of 206.10 g/mol. Its IUPAC name is 4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine
PubChem CID141259299
Molecular FormulaC7H2F4N2O
Molecular Weight206.10 g/mol
Exact Mass206.01
IUPAC Name4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine
SMILESO=C=Nc1nccc(F)c1C(F)(F)F
InChIInChI=1S/C7H2F4N2O/c8-4-1-2-12-6(13-3-14)5(4)7(9,10)11/h1-2H
InChIKeyJMJALDQUANOLTO-UHFFFAOYSA-N
XLogP2.21
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.10
LogP ≤ 52.21
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-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine?
The IUPAC name of 4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine (CID 141259299) is 4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine?
The canonical SMILES for 4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine is O=C=Nc1nccc(F)c1C(F)(F)F.
What is the InChIKey of 4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine?
The InChIKey is JMJALDQUANOLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F4N2O/c8-4-1-2-12-6(13-3-14)5(4)7(9,10)11/h1-2H.
What are the key properties of 4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine?
4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine has a molecular weight of 206.10 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-isocyanato-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 141259299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).