(2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

C18H27F3O2 — CID 21063618

IUPAC(2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC1(OC(=O)C(C)(CC)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H27F3O2/c1-4-16(3,18(19,20)21)15(22)23-17(5-2)13-7-11-6-12(9-13)10-14(17)8-11/h11-14H,4-10H2,1-3H3
InChIKeyZBUFREZNIVNSRE-UHFFFAOYSA-N
MW332.41 g/mol
LogP5.11
Rot. Bonds4

About (2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

(2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063618) has the molecular formula C18H27F3O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063618
Molecular FormulaC18H27F3O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name(2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC1(OC(=O)C(C)(CC)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H27F3O2/c1-4-16(3,18(19,20)21)15(22)23-17(5-2)13-7-11-6-12(9-13)10-14(17)8-11/h11-14H,4-10H2,1-3H3
InChIKeyZBUFREZNIVNSRE-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyladamantan-2-yl trifluoroacetate
CID 10635191
3-Isopropyladamantan-1-yl trifluoroacetate
CID 117860129
(2-Cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129189998
(2-Methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20743935
2-(1-Adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 20756251
2-(1-Adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826466
(2-Methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826496
(2-Methyl-2-adamantyl) 3,3,3-trifluoropropanoate
CID 20826498
[2-(1-Adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21040553
2-(3-Hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
1-Adamantyl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063585
(5-Cyano-2-methyl-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 21063644

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 21063618) is (2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC1(OC(=O)C(C)(CC)C(F)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is ZBUFREZNIVNSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O2/c1-4-16(3,18(19,20)21)15(22)23-17(5-2)13-7-11-6-12(9-13)10-14(17)8-11/h11-14H,4-10H2,1-3H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
(2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 332.41 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).