2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate

C11H13F3O2 — CID 164677070

IUPAC2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate
SMILESO=C(/C=C1\C[C@@H]2CCC[C@H]12)OCC(F)(F)F
InChIInChI=1S/C11H13F3O2/c12-11(13,14)6-16-10(15)5-8-4-7-2-1-3-9(7)8/h5,7,9H,1-4,6H2/b8-5+/t7-,9-/m0/s1
InChIKeyDPNVOTRYQGZORN-IFPZVHCUSA-N
MW234.22 g/mol
LogP2.84
Rot. Bonds2

About 2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate

2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate (PubChem CID 164677070) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate
PubChem CID164677070
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate
SMILESO=C(/C=C1\C[C@@H]2CCC[C@H]12)OCC(F)(F)F
InChIInChI=1S/C11H13F3O2/c12-11(13,14)6-16-10(15)5-8-4-7-2-1-3-9(7)8/h5,7,9H,1-4,6H2/b8-5+/t7-,9-/m0/s1
InChIKeyDPNVOTRYQGZORN-IFPZVHCUSA-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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate?
The IUPAC name of 2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate (CID 164677070) is 2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate is O=C(/C=C1\C[C@@H]2CCC[C@H]12)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate?
The InChIKey is DPNVOTRYQGZORN-IFPZVHCUSA-N. The full InChI is InChI=1S/C11H13F3O2/c12-11(13,14)6-16-10(15)5-8-4-7-2-1-3-9(7)8/h5,7,9H,1-4,6H2/b8-5+/t7-,9-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate?
2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate 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 2,2,2-trifluoroethyl (2E)-2-[(1S,5S)-6-bicyclo[3.2.0]heptanylidene]acetate is sourced from PubChem (CID 164677070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).