[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate

C32H37F21O5 — CID 21020815

IUPAC[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCCOCOC(CC1CC2CC1C(CC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H37F21O5/c1-4-56-13-57-23(27(36,37)38,28(39,40)41)11-16-9-15-10-19(16)20(14(15)2)12-22(3,26(33,34)35)21(54)58-25(31(48,49)50,32(51,52)53)18-7-5-17(6-8-18)24(55,29(42,43)44)30(45,46)47/h14-20,55H,4-13H2,1-3H3
InChIKeyBXFRRUYYEISDBS-UHFFFAOYSA-N
MW900.60 g/mol
LogP11.19
Rot. Bonds12

About [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate

[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 21020815) has the molecular formula C32H37F21O5 and a molecular weight of 900.60 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate
PubChem CID21020815
Molecular FormulaC32H37F21O5
Molecular Weight900.60 g/mol
Exact Mass900.23
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCCOCOC(CC1CC2CC1C(CC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H37F21O5/c1-4-56-13-57-23(27(36,37)38,28(39,40)41)11-16-9-15-10-19(16)20(14(15)2)12-22(3,26(33,34)35)21(54)58-25(31(48,49)50,32(51,52)53)18-7-5-17(6-8-18)24(55,29(42,43)44)30(45,46)47/h14-20,55H,4-13H2,1-3H3
InChIKeyBXFRRUYYEISDBS-UHFFFAOYSA-N
XLogP11.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.60
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 21020815) is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate is CCOCOC(CC1CC2CC1C(CC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C2C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is BXFRRUYYEISDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F21O5/c1-4-56-13-57-23(27(36,37)38,28(39,40)41)11-16-9-15-10-19(16)20(14(15)2)12-22(3,26(33,34)35)21(54)58-25(31(48,49)50,32(51,52)53)18-7-5-17(6-8-18)24(55,29(42,43)44)30(45,46)47/h14-20,55H,4-13H2,1-3H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 900.60 g/mol, XLogP of 11.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-[[6-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 21020815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).