(3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C22H28F3NO2 — CID 21063634

IUPAC(3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC13CC4CC(CC(C#N)(C4)C1)C3)(C(F)(F)F)C2
InChIInChI=1S/C22H28F3NO2/c1-12-13(2)17-4-16(12)9-21(17,22(23,24)25)18(27)28-20-7-14-3-15(8-20)6-19(5-14,10-20)11-26/h12-17H,3-10H2,1-2H3
InChIKeyVNTVFHGXBCSOJO-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.25
Rot. Bonds2

About (3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

(3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21063634) has the molecular formula C22H28F3NO2 and a molecular weight of 395.47 g/mol. Its IUPAC name is (3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21063634
Molecular FormulaC22H28F3NO2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name(3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC13CC4CC(CC(C#N)(C4)C1)C3)(C(F)(F)F)C2
InChIInChI=1S/C22H28F3NO2/c1-12-13(2)17-4-16(12)9-21(17,22(23,24)25)18(27)28-20-7-14-3-15(8-20)6-19(5-14,10-20)11-26/h12-17H,3-10H2,1-2H3
InChIKeyVNTVFHGXBCSOJO-UHFFFAOYSA-N
XLogP5.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

2-(1-Adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826467
(2-Methyl-2-adamantyl) 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826497
Tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020840
(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) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063646
Tert-butyl 6-(2-cyano-3,3,3-trifluoro-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 57599532
(2-Ethyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58205694
(2-Methyl-2-adamantyl) 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58205705
2-(1-Adamantyl)propan-2-yl 3,3-difluoro-5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58205856
Tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58602194
2-(1-Adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate
CID 58779919

Frequently Asked Questions

What is the IUPAC name of (3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21063634) is (3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC13CC4CC(CC(C#N)(C4)C1)C3)(C(F)(F)F)C2.
What is the InChIKey of (3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VNTVFHGXBCSOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO2/c1-12-13(2)17-4-16(12)9-21(17,22(23,24)25)18(27)28-20-7-14-3-15(8-20)6-19(5-14,10-20)11-26/h12-17H,3-10H2,1-2H3.
What are the key properties of (3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
(3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 395.47 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21063634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).