2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate

C16H22F6O3 — CID 91532326

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O.C5H8O2/c12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-4(2)5(6)7-3/h6-8,18H,1-5H2;1H2,2-3H3
InChIKeyAFKAAEYMYMPIBC-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.40
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate

2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate (PubChem CID 91532326) has the molecular formula C16H22F6O3 and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate
PubChem CID91532326
Molecular FormulaC16H22F6O3
Molecular Weight376.34 g/mol
Exact Mass376.15
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H14F6O.C5H8O2/c12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-4(2)5(6)7-3/h6-8,18H,1-5H2;1H2,2-3H3
InChIKeyAFKAAEYMYMPIBC-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methacrylic acid 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-yl ester
CID 21041940
[5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 57605493
[3-Fluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 57824165
[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-bicyclo[3.2.1]octanyl] 2-methylprop-2-enoate
CID 58100408
[1-(2-Bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate
CID 58226098
[2-(1,1,1-Trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 58226151
[1-(2-Bicyclo[2.2.1]heptanyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 58226181
[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate
CID 58695475
[2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate
CID 58887020
[2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 58887044
[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]norbornan-2-YL] 2-methylprop-2-enoate
CID 58932068
[3-(3,3,3-Trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 58974177

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate (CID 91532326) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.OC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate?
The InChIKey is AFKAAEYMYMPIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6O.C5H8O2/c12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-4(2)5(6)7-3/h6-8,18H,1-5H2;1H2,2-3H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate?
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate has a molecular weight of 376.34 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 91532326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).