2-isocyanato-5-(trifluoromethyl)furan

C6H2F3NO2 — CID 83914787

IUPAC2-isocyanato-5-(trifluoromethyl)furan
SMILESO=C=Nc1ccc(C(F)(F)F)o1
InChIInChI=1S/C6H2F3NO2/c7-6(8,9)4-1-2-5(12-4)10-3-11/h1-2H
InChIKeyGHPGHLVJLFGTHG-UHFFFAOYSA-N
MW177.08 g/mol
LogP2.27
Rot. Bonds1

About 2-isocyanato-5-(trifluoromethyl)furan

2-isocyanato-5-(trifluoromethyl)furan (PubChem CID 83914787) has the molecular formula C6H2F3NO2 and a molecular weight of 177.08 g/mol. Its IUPAC name is 2-isocyanato-5-(trifluoromethyl)furan.

Molecular Properties

Compound Name2-isocyanato-5-(trifluoromethyl)furan
PubChem CID83914787
Molecular FormulaC6H2F3NO2
Molecular Weight177.08 g/mol
Exact Mass177.00
IUPAC Name2-isocyanato-5-(trifluoromethyl)furan
SMILESO=C=Nc1ccc(C(F)(F)F)o1
InChIInChI=1S/C6H2F3NO2/c7-6(8,9)4-1-2-5(12-4)10-3-11/h1-2H
InChIKeyGHPGHLVJLFGTHG-UHFFFAOYSA-N
XLogP2.27
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.08
LogP ≤ 52.27
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 2-isocyanato-5-(trifluoromethyl)furan?
The IUPAC name of 2-isocyanato-5-(trifluoromethyl)furan (CID 83914787) is 2-isocyanato-5-(trifluoromethyl)furan.
What is the SMILES notation for 2-isocyanato-5-(trifluoromethyl)furan?
The canonical SMILES for 2-isocyanato-5-(trifluoromethyl)furan is O=C=Nc1ccc(C(F)(F)F)o1.
What is the InChIKey of 2-isocyanato-5-(trifluoromethyl)furan?
The InChIKey is GHPGHLVJLFGTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3NO2/c7-6(8,9)4-1-2-5(12-4)10-3-11/h1-2H.
What are the key properties of 2-isocyanato-5-(trifluoromethyl)furan?
2-isocyanato-5-(trifluoromethyl)furan has a molecular weight of 177.08 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-(trifluoromethyl)furan is sourced from PubChem (CID 83914787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).