[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate

C27H38F10O8 — CID 58030937

IUPAC[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C27H38F10O8/c1-10-22(8,28)17(38)41-16-12-14(23(9,25(29,30)31)44-18(39)42-20(2,3)4)11-15(13-16)24(26(32,33)34,27(35,36)37)45-19(40)43-21(5,6)7/h14-16H,10-13H2,1-9H3
InChIKeyULFSLNJMSQCRLB-UHFFFAOYSA-N
MW680.57 g/mol
LogP8.54
Rot. Bonds7

About [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate

[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate (PubChem CID 58030937) has the molecular formula C27H38F10O8 and a molecular weight of 680.57 g/mol. Its IUPAC name is [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate
PubChem CID58030937
Molecular FormulaC27H38F10O8
Molecular Weight680.57 g/mol
Exact Mass680.24
IUPAC Name[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C27H38F10O8/c1-10-22(8,28)17(38)41-16-12-14(23(9,25(29,30)31)44-18(39)42-20(2,3)4)11-15(13-16)24(26(32,33)34,27(35,36)37)45-19(40)43-21(5,6)7/h14-16H,10-13H2,1-9H3
InChIKeyULFSLNJMSQCRLB-UHFFFAOYSA-N
XLogP8.54
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.57
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate?
The IUPAC name of [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate (CID 58030937) is [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate.
What is the SMILES notation for [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate?
The canonical SMILES for [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate?
The InChIKey is ULFSLNJMSQCRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F10O8/c1-10-22(8,28)17(38)41-16-12-14(23(9,25(29,30)31)44-18(39)42-20(2,3)4)11-15(13-16)24(26(32,33)34,27(35,36)37)45-19(40)43-21(5,6)7/h14-16H,10-13H2,1-9H3.
What are the key properties of [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate?
[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate has a molecular weight of 680.57 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58030937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).