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

C19H28F6O3 — CID 20756305

IUPACtert-butyl 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC(CC1C2CCC(C2)C1(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H28F6O3/c1-15(2,3)28-14(26)10-27-17(18(20,21)22,19(23,24)25)9-13-11-6-7-12(8-11)16(13,4)5/h11-13H,6-10H2,1-5H3
InChIKeyQJDQIFCTHGHDIT-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.67
Rot. Bonds5

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

tert-butyl 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (PubChem CID 20756305) has the molecular formula C19H28F6O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3,3-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-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
PubChem CID20756305
Molecular FormulaC19H28F6O3
Molecular Weight418.42 g/mol
Exact Mass418.19
IUPAC Nametert-butyl 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC(CC1C2CCC(C2)C1(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H28F6O3/c1-15(2,3)28-14(26)10-27-17(18(20,21)22,19(23,24)25)9-13-11-6-7-12(8-11)16(13,4)5/h11-13H,6-10H2,1-5H3
InChIKeyQJDQIFCTHGHDIT-UHFFFAOYSA-N
XLogP5.67
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 ≤ 55.67
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-[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-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 20771673
Tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 20771674
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-(2-Bicyclo[2.2.1]heptanyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 57591948
Tert-butyl 2-[1,1,1-trifluoro-2-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl]oxyacetate
CID 58205903
[2-Oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoroacetate
CID 58225765
[2-[(2-Butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
CID 58225773
[2-[(2-Methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
CID 58225829
[2-(2-Bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate
CID 58225875
[2-[(2-Ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
CID 58225999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3,3-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-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (CID 20756305) is tert-butyl 2-[2-[(3,3-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-[(3,3-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-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is CC(C)(C)OC(=O)COC(CC1C2CCC(C2)C1(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The InChIKey is QJDQIFCTHGHDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O3/c1-15(2,3)28-14(26)10-27-17(18(20,21)22,19(23,24)25)9-13-11-6-7-12(8-11)16(13,4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
tert-butyl 2-[2-[(3,3-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 5.67, 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-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is sourced from PubChem (CID 20756305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).