2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane

C19H16F14N2O2 — CID 87982506

About 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane

2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane (PubChem CID 87982506) has the molecular formula C19H16F14N2O2 and a molecular weight of 570.32 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane.

Molecular Properties

• Compound Name: 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane
• PubChem CID: 87982506
• Molecular Formula: C19H16F14N2O2
• Molecular Weight: 570.32 g/mol
• Exact Mass: 570.10
• IUPAC Name: 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane
• SMILES: O=C=NCC1(C(F)(C2(CN=C=O)CC(F)C(F)C(F)C2F)C(F)(F)C(F)(F)F)CC(F)C(F)C(F)C1F
• InChI: InChI=1S/C19H16F14N2O2/c20-7-1-15(3-34-5-36,13(26)11(24)9(7)22)17(28,18(29,30)19(31,32)33)16(4-35-6-37)2-8(21)10(23)12(25)14(16)27/h7-14H,1-4H2
• InChIKey: DCPYMALPINAVAO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 58.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.32
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane?

The IUPAC name of 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane (CID 87982506) is 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane.

What is the SMILES notation for 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane?

The canonical SMILES for 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane is O=C=NCC1(C(F)(C2(CN=C=O)CC(F)C(F)C(F)C2F)C(F)(F)C(F)(F)F)CC(F)C(F)C(F)C1F.

What is the InChIKey of 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane?

The InChIKey is DCPYMALPINAVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F14N2O2/c20-7-1-15(3-34-5-36,13(26)11(24)9(7)22)17(28,18(29,30)19(31,32)33)16(4-35-6-37)2-8(21)10(23)12(25)14(16)27/h7-14H,1-4H2.

What are the key properties of 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane?

2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane has a molecular weight of 570.32 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrafluoro-1-[1,2,2,3,3,3-hexafluoro-1-[2,3,4,5-tetrafluoro-1-(isocyanatomethyl)cyclohexyl]propyl]-1-(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 87982506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).