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

C17H24F6O3 — CID 20771674

IUPACtert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H24F6O3/c1-14(2,3)26-13(24)9-25-15(16(18,19)20,17(21,22)23)8-12-7-10-4-5-11(12)6-10/h10-12H,4-9H2,1-3H3
InChIKeyODZHALAKPUGCJA-UHFFFAOYSA-N
MW390.36 g/mol
LogP5.03
Rot. Bonds5

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

tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (PubChem CID 20771674) has the molecular formula C17H24F6O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
PubChem CID20771674
Molecular FormulaC17H24F6O3
Molecular Weight390.36 g/mol
Exact Mass390.16
IUPAC Nametert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H24F6O3/c1-14(2,3)26-13(24)9-25-15(16(18,19)20,17(21,22)23)8-12-7-10-4-5-11(12)6-10/h10-12H,4-9H2,1-3H3
InChIKeyODZHALAKPUGCJA-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate with MolForge

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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-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 20771673
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]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-yl] acetate
CID 57624127
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
(3-Methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate
CID 58225803
[2-[(2-Methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
CID 58225829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (CID 20771674) is tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is CC(C)(C)OC(=O)COC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The InChIKey is ODZHALAKPUGCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O3/c1-14(2,3)26-13(24)9-25-15(16(18,19)20,17(21,22)23)8-12-7-10-4-5-11(12)6-10/h10-12H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate has a molecular weight of 390.36 g/mol, XLogP of 5.03, 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-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is sourced from PubChem (CID 20771674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).