[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

C20H23F15O5 — CID 23597954

IUPAC[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C20H23F15O5/c1-4-13(2,16(21,22)23)12(36)40-11-6-9(14(37,17(24,25)26)18(27,28)29)5-10(7-11)15(19(30,31)32,20(33,34)35)39-8-38-3/h9-11,37H,4-8H2,1-3H3
InChIKeyRCQWVKIDIYYGKL-UHFFFAOYSA-N
MW628.37 g/mol
LogP6.63
Rot. Bonds8

About [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 23597954) has the molecular formula C20H23F15O5 and a molecular weight of 628.37 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID23597954
Molecular FormulaC20H23F15O5
Molecular Weight628.37 g/mol
Exact Mass628.13
IUPAC Name[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C20H23F15O5/c1-4-13(2,16(21,22)23)12(36)40-11-6-9(14(37,17(24,25)26)18(27,28)29)5-10(7-11)15(19(30,31)32,20(33,34)35)39-8-38-3/h9-11,37H,4-8H2,1-3H3
InChIKeyRCQWVKIDIYYGKL-UHFFFAOYSA-N
XLogP6.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.37
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 23597954) is [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(OCOC)(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-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is RCQWVKIDIYYGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F15O5/c1-4-13(2,16(21,22)23)12(36)40-11-6-9(14(37,17(24,25)26)18(27,28)29)5-10(7-11)15(19(30,31)32,20(33,34)35)39-8-38-3/h9-11,37H,4-8H2,1-3H3.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 628.37 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 23597954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).