[1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate

C18H24F6O3 — CID 86618068

IUPAC[1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC1C2CCC(C2)C1C(C)(C)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O3/c1-9(2)14(25)27-16(17(19,20)21,18(22,23)24)8-12-10-5-6-11(7-10)13(12)15(3,4)26/h10-13,26H,1,5-8H2,2-4H3
InChIKeyNRUMGMZKYCADTF-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.79
Rot. Bonds5

About [1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate

[1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate (PubChem CID 86618068) has the molecular formula C18H24F6O3 and a molecular weight of 402.38 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate
PubChem CID86618068
Molecular FormulaC18H24F6O3
Molecular Weight402.38 g/mol
Exact Mass402.16
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC1C2CCC(C2)C1C(C)(C)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O3/c1-9(2)14(25)27-16(17(19,20)21,18(22,23)24)8-12-10-5-6-11(7-10)13(12)15(3,4)26/h10-13,26H,1,5-8H2,2-4H3
InChIKeyNRUMGMZKYCADTF-UHFFFAOYSA-N
XLogP4.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate (CID 86618068) is [1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC1C2CCC(C2)C1C(C)(C)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is NRUMGMZKYCADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O3/c1-9(2)14(25)27-16(17(19,20)21,18(22,23)24)8-12-10-5-6-11(7-10)13(12)15(3,4)26/h10-13,26H,1,5-8H2,2-4H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate?
[1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 402.38 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 86618068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).