2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

C20H28F3NO2 — CID 21063576

IUPAC2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C20H28F3NO2/c1-5-17(4,20(21,22)23)15(25)26-16(2,3)19-9-13-6-14(10-19)8-18(7-13,11-19)12-24/h13-14H,5-11H2,1-4H3
InChIKeyZBBILRYEGXKFLR-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.40
Rot. Bonds4

About 2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063576) has the molecular formula C20H28F3NO2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063576
Molecular FormulaC20H28F3NO2
Molecular Weight371.44 g/mol
Exact Mass371.21
IUPAC Name2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C20H28F3NO2/c1-5-17(4,20(21,22)23)15(25)26-16(2,3)19-9-13-6-14(10-19)8-18(7-13,11-19)12-24/h13-14H,5-11H2,1-4H3
InChIKeyZBBILRYEGXKFLR-UHFFFAOYSA-N
XLogP5.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-Adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 20756251
[2-(1-Adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21040553
2-(3-Cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
CID 21063577
(3,5-Dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063630
(3,5-Dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate
CID 21063631
(3-Cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063635
(5-Cyano-2-methyl-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 21063644
(5-Cyano-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063645
(3-Cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 21063647
(3-Cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063648
(3-Cyano-1-adamantyl) 3-fluoro-2-methylbutanoate
CID 58599999
(5-Cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 58600005

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (CID 21063576) is 2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C#N)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is ZBBILRYEGXKFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO2/c1-5-17(4,20(21,22)23)15(25)26-16(2,3)19-9-13-6-14(10-19)8-18(7-13,11-19)12-24/h13-14H,5-11H2,1-4H3.
What are the key properties of 2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 371.44 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).