tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate

C15H18F8O3 — CID 21053462

IUPACtert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(C1C2CCC(C2)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F8O3/c1-11(2,3)25-10(24)26-13(14(18,19)20,15(21,22)23)9-7-4-5-8(6-7)12(9,16)17/h7-9H,4-6H2,1-3H3
InChIKeyRDMVZPFBXIBWQI-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.48
Rot. Bonds2

About tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate

tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (PubChem CID 21053462) has the molecular formula C15H18F8O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
PubChem CID21053462
Molecular FormulaC15H18F8O3
Molecular Weight398.29 g/mol
Exact Mass398.11
IUPAC Nametert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(C1C2CCC(C2)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F8O3/c1-11(2,3)25-10(24)26-13(14(18,19)20,15(21,22)23)9-7-4-5-8(6-7)12(9,16)17/h7-9H,4-6H2,1-3H3
InChIKeyRDMVZPFBXIBWQI-UHFFFAOYSA-N
XLogP5.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 18439565
5-[1,1,1,3,3,3-Hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743880
2-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-fluorobicyclo[2.2.1]heptane
CID 20743916
2,2,3-Trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]bicyclo[2.2.1]heptane
CID 20743923
2,2,3-Trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743925
2,3-Dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20743926
2-Fluoro-2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743932
2-Fluoro-2-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
CID 20743933
5-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743940
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743942
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 20743959
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 20743960

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The IUPAC name of tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (CID 21053462) is tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The canonical SMILES for tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate is CC(C)(C)OC(=O)OC(C1C2CCC(C2)C1(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The InChIKey is RDMVZPFBXIBWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F8O3/c1-11(2,3)25-10(24)26-13(14(18,19)20,15(21,22)23)9-7-4-5-8(6-7)12(9,16)17/h7-9H,4-6H2,1-3H3.
What are the key properties of tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate has a molecular weight of 398.29 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-(3,3-difluoro-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate is sourced from PubChem (CID 21053462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).