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

C12H15F3O2 — CID 59202574

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-7(12(13,14)15)10(16)17-11(2)6-8-3-4-9(11)5-8/h8-9H,1,3-6H2,2H3
InChIKeyAHLHEPZWASKMRE-UHFFFAOYSA-N
MW248.24 g/mol
LogP3.23
Rot. Bonds2

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

(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 59202574) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID59202574
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-7(12(13,14)15)10(16)17-11(2)6-8-3-4-9(11)5-8/h8-9H,1,3-6H2,2H3
InChIKeyAHLHEPZWASKMRE-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.23
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

(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
CID 20762810
[2-(Trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate
CID 21053474
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 22088759
[2,3,3,4,5,5,6,6-Octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 22182905
(2-Ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate
CID 22721490
2-(Trifluoromethyl)acrylic acid 5-[2-hydroxy-2-(trifluoromethyl)-3,3,3-trifluoropropyl]norbornane-2-yl ester
CID 23597960
(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
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
CID 57793599
[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-[3,3,3-Trifluoro-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 58030955

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate (CID 59202574) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)CC2CCC1C2)C(F)(F)F.
What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is AHLHEPZWASKMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-7(12(13,14)15)10(16)17-11(2)6-8-3-4-9(11)5-8/h8-9H,1,3-6H2,2H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 248.24 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 59202574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).