tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate

C16H21F7O3 — CID 58205797

IUPACtert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(CC1(F)CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F7O3/c1-12(2,3)25-11(24)26-14(15(18,19)20,16(21,22)23)8-13(17)7-9-4-5-10(13)6-9/h9-10H,4-8H2,1-3H3
InChIKeyLBHYRTBGZSZDOM-UHFFFAOYSA-N
MW394.33 g/mol
LogP5.72
Rot. Bonds3

About tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate

tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate (PubChem CID 58205797) has the molecular formula C16H21F7O3 and a molecular weight of 394.33 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
PubChem CID58205797
Molecular FormulaC16H21F7O3
Molecular Weight394.33 g/mol
Exact Mass394.14
IUPAC Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(CC1(F)CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F7O3/c1-12(2,3)25-11(24)26-14(15(18,19)20,16(21,22)23)8-13(17)7-9-4-5-10(13)6-9/h9-10H,4-8H2,1-3H3
InChIKeyLBHYRTBGZSZDOM-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate with MolForge

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Related Compounds

2-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2-fluorobicyclo[2.2.1]heptane
CID 58205796
tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate
CID 21053483
[4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate
CID 87830520
tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane
CID 160615125
tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 58205731
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21063667
1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;2-methylpropane
CID 91230238
(1R,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]heptan-2-ol
CID 101087831
tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate
CID 58818747
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;3-methyl-3-(trifluoromethyl)pentane
CID 91283405
tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate
CID 22639414

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate (CID 58205797) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate is CC(C)(C)OC(=O)OC(CC1(F)CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate?
The InChIKey is LBHYRTBGZSZDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F7O3/c1-12(2,3)25-11(24)26-14(15(18,19)20,16(21,22)23)8-13(17)7-9-4-5-10(13)6-9/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate?
tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate has a molecular weight of 394.33 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate is sourced from PubChem (CID 58205797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).