3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid

C17H23F3O4 — CID 121355082

IUPAC3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
SMILESCCC(C)(C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-3-14(2,17(18,19)20)13(23)24-16-7-10-4-11(8-16)6-15(5-10,9-16)12(21)22/h10-11H,3-9H2,1-2H3,(H,21,22)
InChIKeyWEODDFSYICEVPV-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.93
Rot. Bonds4

About 3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid

3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid (PubChem CID 121355082) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
PubChem CID121355082
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
SMILESCCC(C)(C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-3-14(2,17(18,19)20)13(23)24-16-7-10-4-11(8-16)6-15(5-10,9-16)12(21)22/h10-11H,3-9H2,1-2H3,(H,21,22)
InChIKeyWEODDFSYICEVPV-UHFFFAOYSA-N
XLogP3.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[2-(3,3,3-trifluoropropanoyloxy)ethoxy]-1-adamantyl] 2-ethyl-2,3,3-trimethylbutanoate
CID 134444073
3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane
CID 158469966
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
(3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063648
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
CID 58363830
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
[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

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid?
The IUPAC name of 3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid (CID 121355082) is 3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid.
What is the SMILES notation for 3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid?
The canonical SMILES for 3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid is CCC(C)(C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2)C(F)(F)F.
What is the InChIKey of 3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid?
The InChIKey is WEODDFSYICEVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-3-14(2,17(18,19)20)13(23)24-16-7-10-4-11(8-16)6-15(5-10,9-16)12(21)22/h10-11H,3-9H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid?
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid is sourced from PubChem (CID 121355082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).