[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate

C12H12F6O2 — CID 101166645

IUPAC[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C(F)(F)F)CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c1-6(11(13,14)15)9(19)20-10(12(16,17)18)5-7-2-3-8(10)4-7/h7-8H,1-5H2
InChIKeyOHPHGDXUQVGVAU-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.77
Rot. Bonds2

About [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate

[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 101166645) has the molecular formula C12H12F6O2 and a molecular weight of 302.21 g/mol. Its IUPAC name is [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID101166645
Molecular FormulaC12H12F6O2
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C(F)(F)F)CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c1-6(11(13,14)15)9(19)20-10(12(16,17)18)5-7-2-3-8(10)4-7/h7-8H,1-5H2
InChIKeyOHPHGDXUQVGVAU-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
(1R,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]heptan-2-ol
CID 101087831
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 87739419
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
[3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940504
2-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718
[3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate
CID 163940985
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
CID 58823592
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 89153217

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate (CID 101166645) is [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C(F)(F)F)CC2CCC1C2)C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is OHPHGDXUQVGVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O2/c1-6(11(13,14)15)9(19)20-10(12(16,17)18)5-7-2-3-8(10)4-7/h7-8H,1-5H2.
What are the key properties of [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 302.21 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 101166645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).