[difluoro(trifluoromethoxy)methyl] cyanate

C3F5NO2 — CID 150657329

IUPAC[difluoro(trifluoromethoxy)methyl] cyanate
SMILESN#COC(F)(F)OC(F)(F)F
InChIInChI=1S/C3F5NO2/c4-2(5,6)11-3(7,8)10-1-9
InChIKeyJDCZMWRUIFCKBG-UHFFFAOYSA-N
MW177.03 g/mol
LogP1.57
Rot. Bonds2

About [difluoro(trifluoromethoxy)methyl] cyanate

[difluoro(trifluoromethoxy)methyl] cyanate (PubChem CID 150657329) has the molecular formula C3F5NO2 and a molecular weight of 177.03 g/mol. Its IUPAC name is [difluoro(trifluoromethoxy)methyl] cyanate.

Molecular Properties

Compound Name[difluoro(trifluoromethoxy)methyl] cyanate
PubChem CID150657329
Molecular FormulaC3F5NO2
Molecular Weight177.03 g/mol
Exact Mass176.98
IUPAC Name[difluoro(trifluoromethoxy)methyl] cyanate
SMILESN#COC(F)(F)OC(F)(F)F
InChIInChI=1S/C3F5NO2/c4-2(5,6)11-3(7,8)10-1-9
InChIKeyJDCZMWRUIFCKBG-UHFFFAOYSA-N
XLogP1.57
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.03
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [difluoro(trifluoromethoxy)methyl] cyanate?
The IUPAC name of [difluoro(trifluoromethoxy)methyl] cyanate (CID 150657329) is [difluoro(trifluoromethoxy)methyl] cyanate.
What is the SMILES notation for [difluoro(trifluoromethoxy)methyl] cyanate?
The canonical SMILES for [difluoro(trifluoromethoxy)methyl] cyanate is N#COC(F)(F)OC(F)(F)F.
What is the InChIKey of [difluoro(trifluoromethoxy)methyl] cyanate?
The InChIKey is JDCZMWRUIFCKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3F5NO2/c4-2(5,6)11-3(7,8)10-1-9.
What are the key properties of [difluoro(trifluoromethoxy)methyl] cyanate?
[difluoro(trifluoromethoxy)methyl] cyanate has a molecular weight of 177.03 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro(trifluoromethoxy)methyl] cyanate is sourced from PubChem (CID 150657329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).