[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

C21H28F12O4 — CID 58205751

About [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58205751) has the molecular formula C21H28F12O4 and a molecular weight of 572.43 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
• PubChem CID: 58205751
• Molecular Formula: C21H28F12O4
• Molecular Weight: 572.43 g/mol
• Exact Mass: 572.18
• IUPAC Name: [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
• SMILES: CCC(C)(C(=O)OC1(C)CC(C(C)(OC)C(F)(F)F)CC(C(OC)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
• InChI: InChI=1S/C21H28F12O4/c1-7-15(3,18(22,23)24)13(34)37-14(2)9-11(16(4,35-5)19(25,26)27)8-12(10-14)17(36-6,20(28,29)30)21(31,32)33/h11-12H,7-10H2,1-6H3
• InChIKey: MVVYJNHKBRJODL-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.43
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?

The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58205751) is [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.

What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?

The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(C)CC(C(C)(OC)C(F)(F)F)CC(C(OC)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.

What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?

The InChIKey is MVVYJNHKBRJODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F12O4/c1-7-15(3,18(22,23)24)13(34)37-14(2)9-11(16(4,35-5)19(25,26)27)8-12(10-14)17(36-6,20(28,29)30)21(31,32)33/h11-12H,7-10H2,1-6H3.

What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?

[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 572.43 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1-methyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58205751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).