2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane

C12H4F16N2O2 — CID 87731266

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane
SMILESO=C=NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CN=C=O
InChIInChI=1S/C12H4F16N2O2/c13-5(14,1-29-3-31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-30-4-32/h1-2H2
InChIKeyJDBIRIAEXWGVPC-UHFFFAOYSA-N
MW512.14 g/mol
LogP4.74
Rot. Bonds11

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane (PubChem CID 87731266) has the molecular formula C12H4F16N2O2 and a molecular weight of 512.14 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane
PubChem CID87731266
Molecular FormulaC12H4F16N2O2
Molecular Weight512.14 g/mol
Exact Mass512.00
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane
SMILESO=C=NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CN=C=O
InChIInChI=1S/C12H4F16N2O2/c13-5(14,1-29-3-31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-30-4-32/h1-2H2
InChIKeyJDBIRIAEXWGVPC-UHFFFAOYSA-N
XLogP4.74
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.14
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane (CID 87731266) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane is O=C=NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CN=C=O.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane?
The InChIKey is JDBIRIAEXWGVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F16N2O2/c13-5(14,1-29-3-31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-30-4-32/h1-2H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane has a molecular weight of 512.14 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane is sourced from PubChem (CID 87731266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).