2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate

C17H20F6O5 — CID 162508356

IUPAC2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
SMILESO=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20F6O5/c18-16(19,20)15(26,17(21,22)23)13(25)28-2-1-27-12(24)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11,26H,1-8H2
InChIKeyWETDRCKOKOZDAN-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.14
Rot. Bonds5

About 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate

2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate (PubChem CID 162508356) has the molecular formula C17H20F6O5 and a molecular weight of 418.33 g/mol. Its IUPAC name is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate.

Molecular Properties

Compound Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
PubChem CID162508356
Molecular FormulaC17H20F6O5
Molecular Weight418.33 g/mol
Exact Mass418.12
IUPAC Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
SMILESO=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20F6O5/c18-16(19,20)15(26,17(21,22)23)13(25)28-2-1-27-12(24)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11,26H,1-8H2
InChIKeyWETDRCKOKOZDAN-UHFFFAOYSA-N
XLogP3.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
[1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate
CID 118910590
6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
CID 67966971
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate
CID 90264182
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
tridecyl adamantane-1-carboxylate
CID 585445

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate?
The IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate (CID 162508356) is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate.
What is the SMILES notation for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate?
The canonical SMILES for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate is O=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate?
The InChIKey is WETDRCKOKOZDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O5/c18-16(19,20)15(26,17(21,22)23)13(25)28-2-1-27-12(24)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11,26H,1-8H2.
What are the key properties of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate?
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate has a molecular weight of 418.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate is sourced from PubChem (CID 162508356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).