(1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene

C13H10F6N2O2 — CID 87933079

IUPAC(1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene
SMILESCCc1ccccc1.N#COC(F)(OC#N)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10.C5F6N2O2/c1-2-8-6-4-3-5-7-8;6-3(7,4(8,9)10)5(11,14-1-12)15-2-13/h3-7H,2H2,1H3;
InChIKeyKMTOGOIFIIZUIB-UHFFFAOYSA-N
MW340.22 g/mol
LogP4.05
Rot. Bonds4

About (1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene

(1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene (PubChem CID 87933079) has the molecular formula C13H10F6N2O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is (1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene.

Molecular Properties

Compound Name(1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene
PubChem CID87933079
Molecular FormulaC13H10F6N2O2
Molecular Weight340.22 g/mol
Exact Mass340.06
IUPAC Name(1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene
SMILESCCc1ccccc1.N#COC(F)(OC#N)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10.C5F6N2O2/c1-2-8-6-4-3-5-7-8;6-3(7,4(8,9)10)5(11,14-1-12)15-2-13/h3-7H,2H2,1H3;
InChIKeyKMTOGOIFIIZUIB-UHFFFAOYSA-N
XLogP4.05
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene?
The IUPAC name of (1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene (CID 87933079) is (1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene.
What is the SMILES notation for (1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene?
The canonical SMILES for (1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene is CCc1ccccc1.N#COC(F)(OC#N)C(F)(F)C(F)(F)F.
What is the InChIKey of (1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene?
The InChIKey is KMTOGOIFIIZUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C5F6N2O2/c1-2-8-6-4-3-5-7-8;6-3(7,4(8,9)10)5(11,14-1-12)15-2-13/h3-7H,2H2,1H3;.
What are the key properties of (1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene?
(1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene has a molecular weight of 340.22 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene is sourced from PubChem (CID 87933079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).