2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan

C13H8F3NO3 — CID 169354583

IUPAC2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan
SMILESO=C=Nc1cc(C(F)(F)F)ccc1OCc1ccco1
InChIInChI=1S/C13H8F3NO3/c14-13(15,16)9-3-4-12(11(6-9)17-8-18)20-7-10-2-1-5-19-10/h1-6H,7H2
InChIKeyVNWJFKLSWCIXBY-UHFFFAOYSA-N
MW283.20 g/mol
LogP3.84
Rot. Bonds4

About 2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan

2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan (PubChem CID 169354583) has the molecular formula C13H8F3NO3 and a molecular weight of 283.20 g/mol. Its IUPAC name is 2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan.

Molecular Properties

Compound Name2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan
PubChem CID169354583
Molecular FormulaC13H8F3NO3
Molecular Weight283.20 g/mol
Exact Mass283.05
IUPAC Name2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan
SMILESO=C=Nc1cc(C(F)(F)F)ccc1OCc1ccco1
InChIInChI=1S/C13H8F3NO3/c14-13(15,16)9-3-4-12(11(6-9)17-8-18)20-7-10-2-1-5-19-10/h1-6H,7H2
InChIKeyVNWJFKLSWCIXBY-UHFFFAOYSA-N
XLogP3.84
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 53.84
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-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan?
The IUPAC name of 2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan (CID 169354583) is 2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan.
What is the SMILES notation for 2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan?
The canonical SMILES for 2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan is O=C=Nc1cc(C(F)(F)F)ccc1OCc1ccco1.
What is the InChIKey of 2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan?
The InChIKey is VNWJFKLSWCIXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3/c14-13(15,16)9-3-4-12(11(6-9)17-8-18)20-7-10-2-1-5-19-10/h1-6H,7H2.
What are the key properties of 2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan?
2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan has a molecular weight of 283.20 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan is sourced from PubChem (CID 169354583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).