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

C22H23F15O3 — CID 21020813

IUPAC[1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C22H23F15O3/c1-3-13(2,18(23,24)25)12(38)40-17(21(32,33)34,22(35,36)37)15-7-10-4-11(8-15)6-14(5-10,9-15)16(39,19(26,27)28)20(29,30)31/h10-11,39H,3-9H2,1-2H3
InChIKeyJVABTGXMSWAEOV-UHFFFAOYSA-N
MW620.39 g/mol
LogP7.81
Rot. Bonds5

About [1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]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-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21020813) has the molecular formula C22H23F15O3 and a molecular weight of 620.39 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]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-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21020813
Molecular FormulaC22H23F15O3
Molecular Weight620.39 g/mol
Exact Mass620.14
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C22H23F15O3/c1-3-13(2,18(23,24)25)12(38)40-17(21(32,33)34,22(35,36)37)15-7-10-4-11(8-15)6-14(5-10,9-15)16(39,19(26,27)28)20(29,30)31/h10-11,39H,3-9H2,1-2H3
InChIKeyJVABTGXMSWAEOV-UHFFFAOYSA-N
XLogP7.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.39
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate
CID 130411405
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol
CID 59460064
1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol
CID 58820959
2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58820897
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;methane
CID 161095704
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 91393952
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 161064225

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-hydroxypropan-2-yl)-1-adamantyl]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-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 21020813) is [1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]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-hydroxypropan-2-yl)-1-adamantyl]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-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C1)C2)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-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is JVABTGXMSWAEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F15O3/c1-3-13(2,18(23,24)25)12(38)40-17(21(32,33)34,22(35,36)37)15-7-10-4-11(8-15)6-14(5-10,9-15)16(39,19(26,27)28)20(29,30)31/h10-11,39H,3-9H2,1-2H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]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-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 620.39 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21020813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).