tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate

C19H28F6O3 — CID 20771673

IUPACtert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCC1C2CC(CC(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C19H28F6O3/c1-10-11(2)14-7-12(10)6-13(14)8-17(18(20,21)22,19(23,24)25)27-9-15(26)28-16(3,4)5/h10-14H,6-9H2,1-5H3
InChIKeyLHVHEQAZUMURNJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate

tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (PubChem CID 20771673) has the molecular formula C19H28F6O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
PubChem CID20771673
Molecular FormulaC19H28F6O3
Molecular Weight418.42 g/mol
Exact Mass418.19
IUPAC Nametert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCC1C2CC(CC(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C19H28F6O3/c1-10-11(2)14-7-12(10)6-13(14)8-17(18(20,21)22,19(23,24)25)27-9-15(26)28-16(3,4)5/h10-14H,6-9H2,1-5H3
InChIKeyLHVHEQAZUMURNJ-UHFFFAOYSA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl]oxyacetate
CID 20743958
Tert-butyl 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 20756305
Tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
CID 20756307
Tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 20771667
Tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 20771674
2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20826486
[1,1,1,3,3,3-Hexafluoro-2-[[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] acetate
CID 21053302
[3-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate
CID 21053303
[2-[[5,6-Diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 21063583
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate
CID 21361763
2-[2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid
CID 57526185
(2-Methyl-2-adamantyl) 2-[1,1,1-trifluoro-4-(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butan-2-yl]oxyacetate
CID 57611468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (CID 20771673) is tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is CC1C2CC(CC(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The InChIKey is LHVHEQAZUMURNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O3/c1-10-11(2)14-7-12(10)6-13(14)8-17(18(20,21)22,19(23,24)25)27-9-15(26)28-16(3,4)5/h10-14H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate has a molecular weight of 418.42 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is sourced from PubChem (CID 20771673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).