9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole

C28H46F4N6 — CID 159861811

About 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole

9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (PubChem CID 159861811) has the molecular formula C28H46F4N6 and a molecular weight of 542.71 g/mol. Its IUPAC name is 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.

Molecular Properties

• Compound Name: 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
• PubChem CID: 159861811
• Molecular Formula: C28H46F4N6
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.37
• IUPAC Name: 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole
• SMILES: CC(C)C1CCc2c(nnn2C(C)C)C(F)(F)CC1.CC(C)C1CCc2nnn(C(C)C)c2C(F)(F)CC1
• InChI: InChI=1S/2C14H23F2N3/c1-9(2)11-5-6-12-13(14(15,16)8-7-11)17-18-19(12)10(3)4;1-9(2)11-5-6-12-13(14(15,16)8-7-11)19(10(3)4)18-17-12/h2*9-11H,5-8H2,1-4H3
• InChIKey: NRFXJTNYLSUPMZ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?

The IUPAC name of 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole (CID 159861811) is 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole.

What is the SMILES notation for 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?

The canonical SMILES for 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is CC(C)C1CCc2c(nnn2C(C)C)C(F)(F)CC1.CC(C)C1CCc2nnn(C(C)C)c2C(F)(F)CC1.

What is the InChIKey of 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?

The InChIKey is NRFXJTNYLSUPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H23F2N3/c1-9(2)11-5-6-12-13(14(15,16)8-7-11)17-18-19(12)10(3)4;1-9(2)11-5-6-12-13(14(15,16)8-7-11)19(10(3)4)18-17-12/h2*9-11H,5-8H2,1-4H3.

What are the key properties of 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole?

9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole has a molecular weight of 542.71 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-difluoro-1,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole;9,9-difluoro-3,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cycloocta[d]triazole is sourced from PubChem (CID 159861811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).