[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate

C15H15F9O3 — CID 23597960

IUPAC[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H15F9O3/c1-6(13(16,17)18)11(25)27-10-4-7-2-8(10)3-9(7)5-12(26,14(19,20)21)15(22,23)24/h7-10,26H,1-5H2
InChIKeyKHNHQJWUXUPVSX-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.31
Rot. Bonds4

About [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate

[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 23597960) has the molecular formula C15H15F9O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID23597960
Molecular FormulaC15H15F9O3
Molecular Weight414.26 g/mol
Exact Mass414.09
IUPAC Name[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H15F9O3/c1-6(13(16,17)18)11(25)27-10-4-7-2-8(10)3-9(7)5-12(26,14(19,20)21)15(22,23)24/h7-10,26H,1-5H2
InChIKeyKHNHQJWUXUPVSX-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.31
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

[5-Methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 129118764
[5-(2-Ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163675074
(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
[1-(2-Methylprop-2-enoyloxy)-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 21113505
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 22088759
[5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 57605493
[5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 57605500
Acrylic acid 5-[2-(trifluoromethyl)-2-hydroxy-3,3,3-trifluoropropyl]bicyclo[2.2.1]heptane-2-yl ester
CID 57760171
[5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
CID 57793506
(2,3,3,4,4,5,5,6,6,7-Decafluoro-9-tricyclo[6.2.1.02,7]undecanyl) 2-(trifluoromethyl)prop-2-enoate
CID 57793515
(2,3,3,4,4,5-Hexafluoro-7-tricyclo[4.2.1.02,5]nonanyl) 2-(trifluoromethyl)prop-2-enoate
CID 57793541

Frequently Asked Questions

What is the IUPAC name of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate (CID 23597960) is [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KHNHQJWUXUPVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F9O3/c1-6(13(16,17)18)11(25)27-10-4-7-2-8(10)3-9(7)5-12(26,14(19,20)21)15(22,23)24/h7-10,26H,1-5H2.
What are the key properties of [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 414.26 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23597960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).