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

C17H8F6N2O2 — CID 14401887

IUPAC[4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate
SMILESN#COc1ccc(C(c2ccc(OC#N)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H8F6N2O2/c18-16(19,20)15(17(21,22)23,11-1-5-13(6-2-11)26-9-24)12-3-7-14(8-4-12)27-10-25/h1-8H
InChIKeyINHGSGHLQLYYND-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.82
Rot. Bonds4

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

[4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate (PubChem CID 14401887) has the molecular formula C17H8F6N2O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is [4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate
PubChem CID14401887
Molecular FormulaC17H8F6N2O2
Molecular Weight386.25 g/mol
Exact Mass386.05
IUPAC Name[4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate
SMILESN#COc1ccc(C(c2ccc(OC#N)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H8F6N2O2/c18-16(19,20)15(17(21,22)23,11-1-5-13(6-2-11)26-9-24)12-3-7-14(8-4-12)27-10-25/h1-8H
InChIKeyINHGSGHLQLYYND-UHFFFAOYSA-N
XLogP4.82
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.82
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 [4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate?
The IUPAC name of [4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate (CID 14401887) is [4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate.
What is the SMILES notation for [4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate?
The canonical SMILES for [4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate is N#COc1ccc(C(c2ccc(OC#N)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate?
The InChIKey is INHGSGHLQLYYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N2O2/c18-16(19,20)15(17(21,22)23,11-1-5-13(6-2-11)26-9-24)12-3-7-14(8-4-12)27-10-25/h1-8H.
What are the key properties of [4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate?
[4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate has a molecular weight of 386.25 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-cyanatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] cyanate is sourced from PubChem (CID 14401887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).