carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate

C18H5BrF26N2O6 — CID 160630973

IUPACcarbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate
SMILESN#CBr.N#COCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F.OCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C9H2F13NO3.C8H3F13O3.CBrN/c10-3(11)4(12)25-9(21,22)6(15,7(16,17)18)26-8(19,20)5(13,14)1-24-2-23;9-2(10)3(11)23-8(20,21)5(14,6(15,16)17)24-7(18,19)4(12,13)1-22;2-1-3/h1H2;22H,1H2;
InChIKeyRHXNWTRZDNIBAF-UHFFFAOYSA-N
MW919.10 g/mol
LogP9.56
Rot. Bonds15

About carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate

carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate (PubChem CID 160630973) has the molecular formula C18H5BrF26N2O6 and a molecular weight of 919.10 g/mol. Its IUPAC name is carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate.

Molecular Properties

Compound Namecarbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate
PubChem CID160630973
Molecular FormulaC18H5BrF26N2O6
Molecular Weight919.10 g/mol
Exact Mass917.89
IUPAC Namecarbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate
SMILESN#CBr.N#COCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F.OCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C9H2F13NO3.C8H3F13O3.CBrN/c10-3(11)4(12)25-9(21,22)6(15,7(16,17)18)26-8(19,20)5(13,14)1-24-2-23;9-2(10)3(11)23-8(20,21)5(14,6(15,16)17)24-7(18,19)4(12,13)1-22;2-1-3/h1H2;22H,1H2;
InChIKeyRHXNWTRZDNIBAF-UHFFFAOYSA-N
XLogP9.56
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.10
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate?
The IUPAC name of carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate (CID 160630973) is carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate.
What is the SMILES notation for carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate?
The canonical SMILES for carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate is N#CBr.N#COCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F.OCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F.
What is the InChIKey of carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate?
The InChIKey is RHXNWTRZDNIBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F13NO3.C8H3F13O3.CBrN/c10-3(11)4(12)25-9(21,22)6(15,7(16,17)18)26-8(19,20)5(13,14)1-24-2-23;9-2(10)3(11)23-8(20,21)5(14,6(15,16)17)24-7(18,19)4(12,13)1-22;2-1-3/h1H2;22H,1H2;.
What are the key properties of carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate?
carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate has a molecular weight of 919.10 g/mol, XLogP of 9.56, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbononitridic bromide;2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropan-1-ol;[2,2,3,3-tetrafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxypropyl] cyanate is sourced from PubChem (CID 160630973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).