tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate

C21H32F6O3 — CID 23571827

IUPACtert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate
SMILESCC(CCC(=O)OC(C)(C)C)C(C)C1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C21H32F6O3/c1-11(6-7-17(28)30-18(3,4)5)12(2)14-8-13-9-15(14)16(10-13)19(29,20(22,23)24)21(25,26)27/h11-16,29H,6-10H2,1-5H3
InChIKeyFSFYAGMOFBAOHH-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate

tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate (PubChem CID 23571827) has the molecular formula C21H32F6O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate.

Molecular Properties

Compound Nametert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate
PubChem CID23571827
Molecular FormulaC21H32F6O3
Molecular Weight446.47 g/mol
Exact Mass446.23
IUPAC Nametert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate
SMILESCC(CCC(=O)OC(C)(C)C)C(C)C1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C21H32F6O3/c1-11(6-7-17(28)30-18(3,4)5)12(2)14-8-13-9-15(14)16(10-13)19(29,20(22,23)24)21(25,26)27/h11-16,29H,6-10H2,1-5H3
InChIKeyFSFYAGMOFBAOHH-UHFFFAOYSA-N
XLogP5.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate?
The IUPAC name of tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate (CID 23571827) is tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate.
What is the SMILES notation for tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate?
The canonical SMILES for tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate is CC(CCC(=O)OC(C)(C)C)C(C)C1CC2CC1C(C(O)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate?
The InChIKey is FSFYAGMOFBAOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O3/c1-11(6-7-17(28)30-18(3,4)5)12(2)14-8-13-9-15(14)16(10-13)19(29,20(22,23)24)21(25,26)27/h11-16,29H,6-10H2,1-5H3.
What are the key properties of tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate?
tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate has a molecular weight of 446.47 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate is sourced from PubChem (CID 23571827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).