3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate

C16H25F3O3 — CID 90941796

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.CC(O)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C11H17F3O.C5H8O2/c1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4(2)5(6)7-3/h7-9,15H,2-6H2,1H3;1H2,2-3H3
InChIKeyOCDSWUOQRAZESU-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.86
Rot. Bonds3

About 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate (PubChem CID 90941796) has the molecular formula C16H25F3O3 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate
PubChem CID90941796
Molecular FormulaC16H25F3O3
Molecular Weight322.37 g/mol
Exact Mass322.18
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.CC(O)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C11H17F3O.C5H8O2/c1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4(2)5(6)7-3/h7-9,15H,2-6H2,1H3;1H2,2-3H3
InChIKeyOCDSWUOQRAZESU-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate with MolForge

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Related Compounds

(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
CID 20762810
Methacrylic acid 6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-yl ester
CID 21041940
[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
[2-(Trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 57824187
[5-(1,1,1-Trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 58030969
[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
[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl] 2-methylprop-2-enoate
CID 58226165
[1-(2-Bicyclo[2.2.1]heptanyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 58226181
[2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate
CID 58887020
[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]norbornan-2-YL] 2-methylprop-2-enoate
CID 58932068

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate (CID 90941796) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.CC(O)(CC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate?
The InChIKey is OCDSWUOQRAZESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O.C5H8O2/c1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4(2)5(6)7-3/h7-9,15H,2-6H2,1H3;1H2,2-3H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate?
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate has a molecular weight of 322.37 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 90941796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).