[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

C20H27F9O5 — CID 20826522

IUPAC[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C20H27F9O5/c1-6-16(5,18(21,22)23)13(30)32-12-9-7-11(8-10-12)17(19(24,25)26,20(27,28)29)34-14(31)33-15(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyYMTXYEDVIVZWQU-UHFFFAOYSA-N
MW518.41 g/mol
LogP6.88
Rot. Bonds5

About [4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate

[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20826522) has the molecular formula C20H27F9O5 and a molecular weight of 518.41 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20826522
Molecular FormulaC20H27F9O5
Molecular Weight518.41 g/mol
Exact Mass518.17
IUPAC Name[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C20H27F9O5/c1-6-16(5,18(21,22)23)13(30)32-12-9-7-11(8-10-12)17(19(24,25)26,20(27,28)29)34-14(31)33-15(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyYMTXYEDVIVZWQU-UHFFFAOYSA-N
XLogP6.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 20826522) is [4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CCC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is YMTXYEDVIVZWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F9O5/c1-6-16(5,18(21,22)23)13(30)32-12-9-7-11(8-10-12)17(19(24,25)26,20(27,28)29)34-14(31)33-15(2,3)4/h11-12H,6-10H2,1-5H3.
What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate?
[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 518.41 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20826522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).