3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane

C14H8F16N2O2 — CID 15061694

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-1,12-diisocyanatododecane
SMILESC(CN=C=O)C(C(C(C(C(C(C(C(CCN=C=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChIInChI=1S/C14H8F16N2O2/c15-7(16,1-3-31-5-33)9(19,20)11(23,24)13(27,28)14(29,30)12(25,26)10(21,22)8(17,18)2-4-32-6-34/h1-4H2
InChIKeyVTABSFVPBBZSMU-UHFFFAOYSA-N
MW540.20 g/mol
LogP7.90
Rot. Bonds13

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane (PubChem CID 15061694) has the molecular formula C14H8F16N2O2 and a molecular weight of 540.20 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-1,12-diisocyanatododecane.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane
PubChem CID15061694
Molecular FormulaC14H8F16N2O2
Molecular Weight540.20 g/mol
Exact Mass540.03
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-1,12-diisocyanatododecane
SMILESC(CN=C=O)C(C(C(C(C(C(C(C(CCN=C=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChIInChI=1S/C14H8F16N2O2/c15-7(16,1-3-31-5-33)9(19,20)11(23,24)13(27,28)14(29,30)12(25,26)10(21,22)8(17,18)2-4-32-6-34/h1-4H2
InChIKeyVTABSFVPBBZSMU-UHFFFAOYSA-N
XLogP7.90
TPSA58.90 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms34
Complexity760

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.20
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane (CID 15061694) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluoro-1,12-diisocyanatododecane.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane is C(CN=C=O)C(C(C(C(C(C(C(C(CCN=C=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane?
The InChIKey is VTABSFVPBBZSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F16N2O2/c15-7(16,1-3-31-5-33)9(19,20)11(23,24)13(27,28)14(29,30)12(25,26)10(21,22)8(17,18)2-4-32-6-34/h1-4H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane has a molecular weight of 540.20 g/mol, XLogP of 7.90, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane is sourced from PubChem (CID 15061694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).