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

C20H23F15O4 — CID 21063595

IUPAC[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C1CCCC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H23F15O4/c1-4-13(2,16(21,22)23)12(36)39-15(19(30,31)32,20(33,34)35)11-7-5-6-10(8-11)14(17(24,25)26,18(27,28)29)38-9-37-3/h10-11H,4-9H2,1-3H3
InChIKeyVDYSKTQYKUGKHP-UHFFFAOYSA-N
MW612.37 g/mol
LogP7.66
Rot. Bonds8

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

[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063595) has the molecular formula C20H23F15O4 and a molecular weight of 612.37 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063595
Molecular FormulaC20H23F15O4
Molecular Weight612.37 g/mol
Exact Mass612.14
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C1CCCC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H23F15O4/c1-4-13(2,16(21,22)23)12(36)39-15(19(30,31)32,20(33,34)35)11-7-5-6-10(8-11)14(17(24,25)26,18(27,28)29)38-9-37-3/h10-11H,4-9H2,1-3H3
InChIKeyVDYSKTQYKUGKHP-UHFFFAOYSA-N
XLogP7.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.37
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 21063595) is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C1CCCC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is VDYSKTQYKUGKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F15O4/c1-4-13(2,16(21,22)23)12(36)39-15(19(30,31)32,20(33,34)35)11-7-5-6-10(8-11)14(17(24,25)26,18(27,28)29)38-9-37-3/h10-11H,4-9H2,1-3H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 612.37 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).