[6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate

C16H21F7O3 — CID 143282719

IUPAC[6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1(C)CC2CC(C1)C(F)(C(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C16H21F7O3/c1-8(2)11(24)26-12(3)5-9-4-10(7-12)13(17,6-9)14(25,15(18,19)20)16(21,22)23/h8-10,25H,4-7H2,1-3H3
InChIKeyQZSBQZDVBVYFIF-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.33
Rot. Bonds3

About [6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate

[6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate (PubChem CID 143282719) has the molecular formula C16H21F7O3 and a molecular weight of 394.33 g/mol. Its IUPAC name is [6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate
PubChem CID143282719
Molecular FormulaC16H21F7O3
Molecular Weight394.33 g/mol
Exact Mass394.14
IUPAC Name[6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1(C)CC2CC(C1)C(F)(C(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C16H21F7O3/c1-8(2)11(24)26-12(3)5-9-4-10(7-12)13(17,6-9)14(25,15(18,19)20)16(21,22)23/h8-10,25H,4-7H2,1-3H3
InChIKeyQZSBQZDVBVYFIF-UHFFFAOYSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate?
The IUPAC name of [6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate (CID 143282719) is [6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate.
What is the SMILES notation for [6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate?
The canonical SMILES for [6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate is CC(C)C(=O)OC1(C)CC2CC(C1)C(F)(C(O)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of [6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate?
The InChIKey is QZSBQZDVBVYFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F7O3/c1-8(2)11(24)26-12(3)5-9-4-10(7-12)13(17,6-9)14(25,15(18,19)20)16(21,22)23/h8-10,25H,4-7H2,1-3H3.
What are the key properties of [6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate?
[6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate has a molecular weight of 394.33 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate is sourced from PubChem (CID 143282719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).