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

C17H8F6N2O2 — CID 139634347

IUPAC[4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate
SMILESN#COc1ccc(C(F)(c2ccc(OC#N)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H8F6N2O2/c18-15(16(19,20)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
InChIKeyDYTNIDCZGNSFBF-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.82
Rot. Bonds5

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

[4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate (PubChem CID 139634347) has the molecular formula C17H8F6N2O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is [4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate
PubChem CID139634347
Molecular FormulaC17H8F6N2O2
Molecular Weight386.25 g/mol
Exact Mass386.05
IUPAC Name[4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate
SMILESN#COc1ccc(C(F)(c2ccc(OC#N)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H8F6N2O2/c18-15(16(19,20)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
InChIKeyDYTNIDCZGNSFBF-UHFFFAOYSA-N
XLogP4.82
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(2-iodopropan-2-yl)phenyl] cyanate
CID 22366909
[4-(trifluoromethylsulfanyl)phenyl] cyanate
CID 176737925
[4-(2-methylbutan-2-yl)phenyl] cyanate
CID 174165723
[4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate
CID 59049036
1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone
CID 56999322
[4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate
CID 139646310
(4-fluorosulfonyloxyphenyl) cyanate
CID 144973771
[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
[4-(phosphanylamino)phenyl] cyanate
CID 69032253
2-amino-5-[4-[1-[4-(4-amino-2,3,6-trifluoro-5-hydroxyphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-3,4,6-trifluorophenol
CID 22121626
1-[2-[4-[1-[4-(2-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone
CID 57065499
[4-(dimethylamino)phenyl] cyanate
CID 143832425

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate?
The IUPAC name of [4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate (CID 139634347) is [4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate.
What is the SMILES notation for [4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate?
The canonical SMILES for [4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate is N#COc1ccc(C(F)(c2ccc(OC#N)cc2)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate?
The InChIKey is DYTNIDCZGNSFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N2O2/c18-15(16(19,20)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-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate?
[4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate has a molecular weight of 386.25 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate is sourced from PubChem (CID 139634347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).