[2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate

C14H4F12N2O2 — CID 88520894

IUPAC[2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate
SMILESN#COC(c1ccc(C(OC#N)(C(F)(F)F)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H4F12N2O2/c15-11(16,17)9(29-5-27,12(18,19)20)7-1-2-8(4-3-7)10(30-6-28,13(21,22)23)14(24,25)26/h1-4H
InChIKeyJFKQSGQEPTXUBP-UHFFFAOYSA-N
MW460.17 g/mol
LogP5.32
Rot. Bonds4

About [2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate

[2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate (PubChem CID 88520894) has the molecular formula C14H4F12N2O2 and a molecular weight of 460.17 g/mol. Its IUPAC name is [2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate.

Molecular Properties

Compound Name[2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate
PubChem CID88520894
Molecular FormulaC14H4F12N2O2
Molecular Weight460.17 g/mol
Exact Mass460.01
IUPAC Name[2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate
SMILESN#COC(c1ccc(C(OC#N)(C(F)(F)F)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H4F12N2O2/c15-11(16,17)9(29-5-27,12(18,19)20)7-1-2-8(4-3-7)10(30-6-28,13(21,22)23)14(24,25)26/h1-4H
InChIKeyJFKQSGQEPTXUBP-UHFFFAOYSA-N
XLogP5.32
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.17
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate?
The IUPAC name of [2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate (CID 88520894) is [2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate.
What is the SMILES notation for [2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate?
The canonical SMILES for [2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate is N#COC(c1ccc(C(OC#N)(C(F)(F)F)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate?
The InChIKey is JFKQSGQEPTXUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F12N2O2/c15-11(16,17)9(29-5-27,12(18,19)20)7-1-2-8(4-3-7)10(30-6-28,13(21,22)23)14(24,25)26/h1-4H.
What are the key properties of [2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate?
[2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate has a molecular weight of 460.17 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate is sourced from PubChem (CID 88520894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).