[4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate

C17H24F6O3 — CID 87830520

IUPAC[4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(CCC12CCC(CC1)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H24F6O3/c1-13(2,3)25-12(24)26-15(16(18,19)20,17(21,22)23)9-8-14-6-4-11(10-14)5-7-14/h11H,4-10H2,1-3H3
InChIKeyWSYKEWXZLXXXFJ-UHFFFAOYSA-N
MW390.36 g/mol
LogP6.16
Rot. Bonds4

About [4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate

[4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate (PubChem CID 87830520) has the molecular formula C17H24F6O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is [4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate
PubChem CID87830520
Molecular FormulaC17H24F6O3
Molecular Weight390.36 g/mol
Exact Mass390.16
IUPAC Name[4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(CCC12CCC(CC1)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H24F6O3/c1-13(2,3)25-12(24)26-15(16(18,19)20,17(21,22)23)9-8-14-6-4-11(10-14)5-7-14/h11H,4-10H2,1-3H3
InChIKeyWSYKEWXZLXXXFJ-UHFFFAOYSA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate with MolForge

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Related Compounds

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
3-(1-bicyclo[2.2.1]heptanyl)propanoic acid
CID 70398631
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21063667
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
[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
(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 91213186
[2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate;5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
CID 161134784
tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
tert-butyl [1,1,2,3,3-pentafluoro-4-(trifluoromethyl)hepta-1,6-dien-4-yl] carbonate
CID 22639414
tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
CID 58205731
tert-butyl 2-(2-azaspiro[3.5]nonan-7-yl)acetate
CID 176906333
tert-butyl [2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane
CID 159451098

Frequently Asked Questions

What is the IUPAC name of [4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate?
The IUPAC name of [4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate (CID 87830520) is [4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate?
The canonical SMILES for [4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate is CC(C)(C)OC(=O)OC(CCC12CCC(CC1)C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate?
The InChIKey is WSYKEWXZLXXXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O3/c1-13(2,3)25-12(24)26-15(16(18,19)20,17(21,22)23)9-8-14-6-4-11(10-14)5-7-14/h11H,4-10H2,1-3H3.
What are the key properties of [4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate?
[4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate has a molecular weight of 390.36 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 87830520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).