tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C20H27F6NO2 — CID 58602194

IUPACtert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1CCC(C)(C#N)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C20H27F6NO2/c1-11-12-8-14(13(11)6-7-17(5,10-27)19(21,22)23)18(9-12,20(24,25)26)15(28)29-16(2,3)4/h11-14H,6-9H2,1-5H3
InChIKeyZJYDQPIUCJXUBZ-UHFFFAOYSA-N
MW427.43 g/mol
LogP6.04
Rot. Bonds4

About tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58602194) has the molecular formula C20H27F6NO2 and a molecular weight of 427.43 g/mol. Its IUPAC name is tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58602194
Molecular FormulaC20H27F6NO2
Molecular Weight427.43 g/mol
Exact Mass427.19
IUPAC Nametert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1CCC(C)(C#N)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C20H27F6NO2/c1-11-12-8-14(13(11)6-7-17(5,10-27)19(21,22)23)18(9-12,20(24,25)26)15(28)29-16(2,3)4/h11-14H,6-9H2,1-5H3
InChIKeyZJYDQPIUCJXUBZ-UHFFFAOYSA-N
XLogP6.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
Tert-butyl 6-methyl-5-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20823633
Tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826553
Tert-butyl 6-(2-cyano-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020840
Tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020843
(3-Cyano-1-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21063634
Tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate
CID 23405559
Tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 23405560
Tert-butyl 3,3,3-trifluoro-2-methyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]propanoate
CID 23520737
Tert-butyl 6-(2-cyano-3,3,3-trifluoro-2-methylpropyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 57599532
1,1,1,2,3,3,3-Heptafluoropropan-2-yl 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624054
[1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58602194) is tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1CCC(C)(C#N)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZJYDQPIUCJXUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F6NO2/c1-11-12-8-14(13(11)6-7-17(5,10-27)19(21,22)23)18(9-12,20(24,25)26)15(28)29-16(2,3)4/h11-14H,6-9H2,1-5H3.
What are the key properties of tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 427.43 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-cyano-4,4,4-trifluoro-3-methylbutyl)-5-methyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58602194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).