3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane

C16H8F20N2O2 — CID 87731254

IUPAC3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane
SMILESC(CN=C=O)C(C(C(C(C(C(C(C(CCN=C=O)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F
InChIInChI=1S/C16H8F20N2O2/c17-7(15(31,32)33,1-3-37-5-39)9(19,20)11(23,24)13(27,28)14(29,30)12(25,26)10(21,22)8(18,16(34,35)36)2-4-38-6-40/h1-4H2
InChIKeyVFKYSLTUQBQOHD-UHFFFAOYSA-N
MW640.21 g/mol
LogP9.20
Rot. Bonds13

About 3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane

3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane (PubChem CID 87731254) has the molecular formula C16H8F20N2O2 and a molecular weight of 640.21 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane
PubChem CID87731254
Molecular FormulaC16H8F20N2O2
Molecular Weight640.21 g/mol
Exact Mass640.03
IUPAC Name3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane
SMILESC(CN=C=O)C(C(C(C(C(C(C(C(CCN=C=O)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F
InChIInChI=1S/C16H8F20N2O2/c17-7(15(31,32)33,1-3-37-5-39)9(19,20)11(23,24)13(27,28)14(29,30)12(25,26)10(21,22)8(18,16(34,35)36)2-4-38-6-40/h1-4H2
InChIKeyVFKYSLTUQBQOHD-UHFFFAOYSA-N
XLogP9.20
TPSA58.90 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms40
Complexity927

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.21
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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'}

Analyze 3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane with MolForge

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Related Compounds

3,3,4,4,5,5,6,6-Octafluoro-1,8-diisocyanato-octane
CID 15061692
3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-1,10-diisocyanato-decane
CID 15061693
3,3,4,4,5,5,6,6,7,7,8-Undecafluoro-1,10-diisocyanato-8-(trifluoromethyl)decane
CID 10323272
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Hexadecafluoro-1,12-diisocyanatododecane
CID 15061694
2,2,3,3,4,4,6,6-Octafluoro-1,8-diisocyanatooctane
CID 19768124
1,1,1,2,2,3,3,4,4,5,5,6-Dodecafluoro-7-isocyanato-6-(isocyanatomethyl)heptane
CID 87182349
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20-Tetracontafluoro-21-isocyanato-20-(isocyanatomethyl)henicosane
CID 87319972
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-isocyanatodecane;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-isocyanatooctane
CID 87573189
3,3,4,4,5,5,6,6,7,8,8-Undecafluoro-1,10-diisocyanato-7-(trifluoromethyl)decane
CID 87730913
3,3,4,4,5,5,6,6,7,7,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-8,10-bis(trifluoromethyl)dodecane
CID 87731175
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15-Octacosafluoro-1,16-diisocyanatohexadecane
CID 87731238
1,1-Bis(1,1-difluoro-2-isocyanatoethyl)cyclohexane
CID 87981866

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane?
The IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane (CID 87731254) is 3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane.
What is the SMILES notation for 3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane?
The canonical SMILES for 3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane is C(CN=C=O)C(C(C(C(C(C(C(C(CCN=C=O)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F.
What is the InChIKey of 3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane?
The InChIKey is VFKYSLTUQBQOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F20N2O2/c17-7(15(31,32)33,1-3-37-5-39)9(19,20)11(23,24)13(27,28)14(29,30)12(25,26)10(21,22)8(18,16(34,35)36)2-4-38-6-40/h1-4H2.
What are the key properties of 3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane?
3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane has a molecular weight of 640.21 g/mol, XLogP of 9.20, 13 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,7,7,8,8,9,9,10-Tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane is sourced from PubChem (CID 87731254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).