(2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate

C12H15F3O2 — CID 22721490

IUPAC(2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate
SMILESCCC1CC2CCC1(OC(=O)C(F)=C(F)F)C2
InChIInChI=1S/C12H15F3O2/c1-2-8-5-7-3-4-12(8,6-7)17-11(16)9(13)10(14)15/h7-8H,2-6H2,1H3
InChIKeyXNXYDBLLWHELFF-UHFFFAOYSA-N
MW248.24 g/mol
LogP3.58
Rot. Bonds3

About (2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate

(2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate (PubChem CID 22721490) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate
PubChem CID22721490
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name(2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate
SMILESCCC1CC2CCC1(OC(=O)C(F)=C(F)F)C2
InChIInChI=1S/C12H15F3O2/c1-2-8-5-7-3-4-12(8,6-7)17-11(16)9(13)10(14)15/h7-8H,2-6H2,1H3
InChIKeyXNXYDBLLWHELFF-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.58
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

Exo-methyl-bicyclo[2.2.1]heptyl trifluoroacetate
CID 129809139
(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-(Trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 57824187
(2-Methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
CID 59202574
2-(2-Bicyclo[2.2.1]heptanyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 69666160
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate
CID 69889268
[2-(2,2,2-Trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
CID 87940603
[2-Methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
CID 87940783
(5-Methyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
CID 91354935
(2-Methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoroprop-2-enoate
CID 140014013
(2-Propyl-2-tricyclo[3.3.1.03,7]nonanyl) 2-(trifluoromethyl)prop-2-enoate
CID 143365232

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate?
The IUPAC name of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate (CID 22721490) is (2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate.
What is the SMILES notation for (2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate?
The canonical SMILES for (2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate is CCC1CC2CCC1(OC(=O)C(F)=C(F)F)C2.
What is the InChIKey of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate?
The InChIKey is XNXYDBLLWHELFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-2-8-5-7-3-4-12(8,6-7)17-11(16)9(13)10(14)15/h7-8H,2-6H2,1H3.
What are the key properties of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate?
(2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate has a molecular weight of 248.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate is sourced from PubChem (CID 22721490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).