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

C18H26F4O2 — CID 58761452

IUPAC(2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate
SMILESCCC1(OC(=O)C(CC)(CF)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26F4O2/c1-3-16(10-19,18(20,21)22)15(23)24-17(4-2)13-6-11-5-12(8-13)9-14(17)7-11/h11-14H,3-10H2,1-2H3
InChIKeyVYIBTWJLDLCGLV-UHFFFAOYSA-N
MW350.40 g/mol
LogP5.06
Rot. Bonds5

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

(2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate (PubChem CID 58761452) has the molecular formula C18H26F4O2 and a molecular weight of 350.40 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate
PubChem CID58761452
Molecular FormulaC18H26F4O2
Molecular Weight350.40 g/mol
Exact Mass350.19
IUPAC Name(2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate
SMILESCCC1(OC(=O)C(CC)(CF)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26F4O2/c1-3-16(10-19,18(20,21)22)15(23)24-17(4-2)13-6-11-5-12(8-13)9-14(17)7-11/h11-14H,3-10H2,1-2H3
InChIKeyVYIBTWJLDLCGLV-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
(2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate
CID 58823488
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 23528275
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 59945044
2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 154598364
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098
2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate
CID 123222918
(2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate
CID 20710372
(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate
CID 58105934
2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88579287

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate (CID 58761452) is (2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate is CCC1(OC(=O)C(CC)(CF)C(F)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate?
The InChIKey is VYIBTWJLDLCGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4O2/c1-3-16(10-19,18(20,21)22)15(23)24-17(4-2)13-6-11-5-12(8-13)9-14(17)7-11/h11-14H,3-10H2,1-2H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate?
(2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate has a molecular weight of 350.40 g/mol, XLogP of 5.06, 5 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-(fluoromethyl)-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58761452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).