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

C11H13F3O2 — CID 20768646

IUPAC2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C11H13F3O2/c1-6(11(12,13)14)10(15)16-9-5-7-2-3-8(9)4-7/h7-9H,1-5H2
InChIKeyVYEHIFATXOULKI-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.84
Rot. Bonds2

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

2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 20768646) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID20768646
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C11H13F3O2/c1-6(11(12,13)14)10(15)16-9-5-7-2-3-8(9)4-7/h7-9H,1-5H2
InChIKeyVYEHIFATXOULKI-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.84
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-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718
2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
CID 58823666
acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate
CID 157193732
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940851
ethyl 5-[2-(trifluoromethyl)prop-2-enoyloxy]bicyclo[2.2.1]heptane-2-carboxylate
CID 91376261
2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881605
2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol
CID 143448441
2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
CID 150221469
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 89354022
2-bicyclo[2.2.1]heptanyloxymethanedithioic acid
CID 511673

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate (CID 20768646) is 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is VYEHIFATXOULKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2/c1-6(11(12,13)14)10(15)16-9-5-7-2-3-8(9)4-7/h7-9H,1-5H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate?
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 234.22 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 20768646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).