[2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

C20H24F12O3 — CID 21063583

IUPAC[2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCCC1C(CC)C2C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)CC1C2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H24F12O3/c1-4-10-11(5-2)13-9(7-15(17(21,22)23,18(24,25)26)35-8(3)33)6-12(10)14(13)16(34,19(27,28)29)20(30,31)32/h9-14,34H,4-7H2,1-3H3
InChIKeyQJKVPBZAMDZHLA-UHFFFAOYSA-N
MW540.39 g/mol
LogP6.59
Rot. Bonds6

About [2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

[2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 21063583) has the molecular formula C20H24F12O3 and a molecular weight of 540.39 g/mol. Its IUPAC name is [2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
PubChem CID21063583
Molecular FormulaC20H24F12O3
Molecular Weight540.39 g/mol
Exact Mass540.15
IUPAC Name[2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCCC1C(CC)C2C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)CC1C2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H24F12O3/c1-4-10-11(5-2)13-9(7-15(17(21,22)23,18(24,25)26)35-8(3)33)6-12(10)14(13)16(34,19(27,28)29)20(30,31)32/h9-14,34H,4-7H2,1-3H3
InChIKeyQJKVPBZAMDZHLA-UHFFFAOYSA-N
XLogP6.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.39
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The IUPAC name of [2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 21063583) is [2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.
What is the SMILES notation for [2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The canonical SMILES for [2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is CCC1C(CC)C2C(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)CC1C2C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The InChIKey is QJKVPBZAMDZHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F12O3/c1-4-10-11(5-2)13-9(7-15(17(21,22)23,18(24,25)26)35-8(3)33)6-12(10)14(13)16(34,19(27,28)29)20(30,31)32/h9-14,34H,4-7H2,1-3H3.
What are the key properties of [2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
[2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 540.39 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5,6-diethyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 21063583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).