2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H17F3O2 — CID 101358450

IUPAC2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)[C@H]2C=C[C@H](C2)[C@@]1(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H17F3O2/c1-11(2)8-4-5-9(6-8)12(11,3)10(17)18-7-13(14,15)16/h4-5,8-9H,6-7H2,1-3H3/t8-,9+,12-/m0/s1
InChIKeyAKXLXEFFKLWMJW-SBMIAAHKSA-N
MW262.27 g/mol
LogP3.33
Rot. Bonds2

About 2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate

2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101358450) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101358450
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)[C@H]2C=C[C@H](C2)[C@@]1(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H17F3O2/c1-11(2)8-4-5-9(6-8)12(11,3)10(17)18-7-13(14,15)16/h4-5,8-9H,6-7H2,1-3H3/t8-,9+,12-/m0/s1
InChIKeyAKXLXEFFKLWMJW-SBMIAAHKSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101358450) is 2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C)[C@H]2C=C[C@H](C2)[C@@]1(C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is AKXLXEFFKLWMJW-SBMIAAHKSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-11(2)8-4-5-9(6-8)12(11,3)10(17)18-7-13(14,15)16/h4-5,8-9H,6-7H2,1-3H3/t8-,9+,12-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 3.33, 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 (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101358450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).