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

C17H22F3NO2 — CID 21063635

IUPAC(3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H22F3NO2/c1-3-14(2,17(18,19)20)13(22)23-16-7-11-4-12(8-16)6-15(5-11,9-16)10-21/h11-12H,3-9H2,1-2H3
InChIKeyHCCGFTGIQWAHAO-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.37
Rot. Bonds3

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

(3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063635) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063635
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name(3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H22F3NO2/c1-3-14(2,17(18,19)20)13(22)23-16-7-11-4-12(8-16)6-15(5-11,9-16)10-21/h11-12H,3-9H2,1-2H3
InChIKeyHCCGFTGIQWAHAO-UHFFFAOYSA-N
XLogP4.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-Cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063576
2-(3-Cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
CID 21063577
1-Adamantyl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063585
(3,5-Dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063630
(3,5-Dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate
CID 21063631
(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-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate
CID 21063649
(3,5-Dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58571454
(3-Cyano-1-adamantyl) 3-fluoro-2-methylbutanoate
CID 58599999

Frequently Asked Questions

What is the IUPAC name of (3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 21063635) is (3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(CC(C#N)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of (3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is HCCGFTGIQWAHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-3-14(2,17(18,19)20)13(22)23-16-7-11-4-12(8-16)6-15(5-11,9-16)10-21/h11-12H,3-9H2,1-2H3.
What are the key properties of (3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
(3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 329.36 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).