[3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate

C18H27F3O3 — CID 67473159

IUPAC[3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OCC(F)(F)F)(C3)C1)C2
InChIInChI=1S/C18H27F3O3/c1-4-15(2,3)14(22)24-17-8-12-5-13(9-17)7-16(6-12,10-17)23-11-18(19,20)21/h12-13H,4-11H2,1-3H3
InChIKeyQKKQTMXKBMDMIK-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.64
Rot. Bonds5

About [3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate

[3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 67473159) has the molecular formula C18H27F3O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID67473159
Molecular FormulaC18H27F3O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name[3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OCC(F)(F)F)(C3)C1)C2
InChIInChI=1S/C18H27F3O3/c1-4-15(2,3)14(22)24-17-8-12-5-13(9-17)7-16(6-12,10-17)23-11-18(19,20)21/h12-13H,4-11H2,1-3H3
InChIKeyQKKQTMXKBMDMIK-UHFFFAOYSA-N
XLogP4.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate (CID 67473159) is [3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(OCC(F)(F)F)(C3)C1)C2.
What is the InChIKey of [3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is QKKQTMXKBMDMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O3/c1-4-15(2,3)14(22)24-17-8-12-5-13(9-17)7-16(6-12,10-17)23-11-18(19,20)21/h12-13H,4-11H2,1-3H3.
What are the key properties of [3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
[3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 348.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,2-trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 67473159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).