3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane

C12H8F12N2O2 — CID 15061693

IUPAC3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1,10-diisocyanatodecane
SMILESC(CN=C=O)C(C(C(C(C(C(CCN=C=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChIInChI=1S/C12H8F12N2O2/c13-7(14,1-3-25-5-27)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)2-4-26-6-28/h1-4H2
InChIKeyQFBZSTRKAXTDMJ-UHFFFAOYSA-N
MW440.18 g/mol
LogP6.50
Rot. Bonds11

About 3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane

3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane (PubChem CID 15061693) has the molecular formula C12H8F12N2O2 and a molecular weight of 440.18 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1,10-diisocyanatodecane.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane
PubChem CID15061693
Molecular FormulaC12H8F12N2O2
Molecular Weight440.18 g/mol
Exact Mass440.04
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1,10-diisocyanatodecane
SMILESC(CN=C=O)C(C(C(C(C(C(CCN=C=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChIInChI=1S/C12H8F12N2O2/c13-7(14,1-3-25-5-27)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)2-4-26-6-28/h1-4H2
InChIKeyQFBZSTRKAXTDMJ-UHFFFAOYSA-N
XLogP6.50
TPSA58.90 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms28
Complexity595

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.18
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane (CID 15061693) is 3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-1,10-diisocyanatodecane.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane is C(CN=C=O)C(C(C(C(C(C(CCN=C=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane?
The InChIKey is QFBZSTRKAXTDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F12N2O2/c13-7(14,1-3-25-5-27)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)2-4-26-6-28/h1-4H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane?
3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane has a molecular weight of 440.18 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane is sourced from PubChem (CID 15061693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).