2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane

C42H60F18O4 — CID 91328930

About 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane

2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane (PubChem CID 91328930) has the molecular formula C42H60F18O4 and a molecular weight of 970.90 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane.

Molecular Properties

• Compound Name: 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane
• PubChem CID: 91328930
• Molecular Formula: C42H60F18O4
• Molecular Weight: 970.90 g/mol
• Exact Mass: 970.42
• IUPAC Name: 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane
• SMILES: CC(CC1CC2C3CCC(C3)C12)(C(F)(F)F)C(F)(F)F.CC1CCC(C(C)C)C(OCOC(C2CC3CCC2C3)(C(F)(F)F)C(F)(F)F)C1.CCC(OCOC)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H32F6O2.C14H18F6.C7H10F6O2/c1-12(2)16-7-4-13(3)8-18(16)28-11-29-19(20(22,23)24,21(25,26)27)17-10-14-5-6-15(17)9-14;1-12(13(15,16)17,14(18,19)20)6-9-5-10-7-2-3-8(4-7)11(9)10;1-3-5(6(8,9)10,7(11,12)13)15-4-14-2/h12-18H,4-11H2,1-3H3;7-11H,2-6H2,1H3;3-4H2,1-2H3
• InChIKey: ODVOPWDASLTBIL-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.90
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane?

The IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane (CID 91328930) is 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane.

What is the SMILES notation for 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane?

The canonical SMILES for 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane is CC(CC1CC2C3CCC(C3)C12)(C(F)(F)F)C(F)(F)F.CC1CCC(C(C)C)C(OCOC(C2CC3CCC2C3)(C(F)(F)F)C(F)(F)F)C1.CCC(OCOC)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane?

The InChIKey is ODVOPWDASLTBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O2.C14H18F6.C7H10F6O2/c1-12(2)16-7-4-13(3)8-18(16)28-11-29-19(20(22,23)24,21(25,26)27)17-10-14-5-6-15(17)9-14;1-12(13(15,16)17,14(18,19)20)6-9-5-10-7-2-3-8(4-7)11(9)10;1-3-5(6(8,9)10,7(11,12)13)15-4-14-2/h12-18H,4-11H2,1-3H3;7-11H,2-6H2,1H3;3-4H2,1-2H3.

What are the key properties of 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane?

2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane has a molecular weight of 970.90 g/mol, XLogP of 14.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane;1,1,1-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)butane;3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tricyclo[4.2.1.02,5]nonane is sourced from PubChem (CID 91328930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).