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

C20H26F12O4 — CID 58600012

IUPAC[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1-trifluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C1CCCC(C(C)(OCOC)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F12O4/c1-5-14(2,17(21,22)23)13(33)36-16(19(27,28)29,20(30,31)32)12-8-6-7-11(9-12)15(3,18(24,25)26)35-10-34-4/h11-12H,5-10H2,1-4H3
InChIKeyMWLGVEOQQMCIEE-UHFFFAOYSA-N
MW558.40 g/mol
LogP7.12
Rot. Bonds8

About [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1-trifluoro-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-trifluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58600012) has the molecular formula C20H26F12O4 and a molecular weight of 558.40 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1-trifluoro-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-trifluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58600012
Molecular FormulaC20H26F12O4
Molecular Weight558.40 g/mol
Exact Mass558.16
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1-trifluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C1CCCC(C(C)(OCOC)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F12O4/c1-5-14(2,17(21,22)23)13(33)36-16(19(27,28)29,20(30,31)32)12-8-6-7-11(9-12)15(3,18(24,25)26)35-10-34-4/h11-12H,5-10H2,1-4H3
InChIKeyMWLGVEOQQMCIEE-UHFFFAOYSA-N
XLogP7.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.40
LogP ≤ 57.12
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-trifluoro-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-trifluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58600012) is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1-trifluoro-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-trifluoro-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-trifluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C1CCCC(C(C)(OCOC)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-trifluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is MWLGVEOQQMCIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F12O4/c1-5-14(2,17(21,22)23)13(33)36-16(19(27,28)29,20(30,31)32)12-8-6-7-11(9-12)15(3,18(24,25)26)35-10-34-4/h11-12H,5-10H2,1-4H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1-trifluoro-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-trifluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 558.40 g/mol, XLogP of 7.12, 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-trifluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58600012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).