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

C17H24F6O3 — CID 22336821

IUPAC[4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(CCC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H24F6O3/c1-14(2,3)25-13(24)26-15(16(18,19)20,17(21,22)23)7-6-12-9-10-4-5-11(12)8-10/h10-12H,4-9H2,1-3H3
InChIKeyZRLJUSOTGGEXOC-UHFFFAOYSA-N
MW390.36 g/mol
LogP6.02
Rot. Bonds4

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

[4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate (PubChem CID 22336821) has the molecular formula C17H24F6O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate
PubChem CID22336821
Molecular FormulaC17H24F6O3
Molecular Weight390.36 g/mol
Exact Mass390.16
IUPAC Name[4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(CCC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H24F6O3/c1-14(2,3)25-13(24)26-15(16(18,19)20,17(21,22)23)7-6-12-9-10-4-5-11(12)8-10/h10-12H,4-9H2,1-3H3
InChIKeyZRLJUSOTGGEXOC-UHFFFAOYSA-N
XLogP6.02
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 ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate?
The IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate (CID 22336821) is [4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate?
The canonical SMILES for [4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate is CC(C)(C)OC(=O)OC(CCC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate?
The InChIKey is ZRLJUSOTGGEXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O3/c1-14(2,3)25-13(24)26-15(16(18,19)20,17(21,22)23)7-6-12-9-10-4-5-11(12)8-10/h10-12H,4-9H2,1-3H3.
What are the key properties of [4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate?
[4-(2-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 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 22336821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).