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

C11H13F3O2 — CID 101197381

IUPAC2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OCC(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H13F3O2/c1-6-7-2-3-8(4-7)9(6)10(15)16-5-11(12,13)14/h2-3,6-9H,4-5H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyOLULPLJSCRMFOH-UYXSQOIJSA-N
MW234.22 g/mol
LogP2.55
Rot. Bonds2

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

2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101197381) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101197381
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OCC(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H13F3O2/c1-6-7-2-3-8(4-7)9(6)10(15)16-5-11(12,13)14/h2-3,6-9H,4-5H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyOLULPLJSCRMFOH-UYXSQOIJSA-N
XLogP2.55
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 ≤ 52.55
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 (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101197381) is 2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is C[C@@H]1[C@@H](C(=O)OCC(F)(F)F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OLULPLJSCRMFOH-UYXSQOIJSA-N. The full InChI is InChI=1S/C11H13F3O2/c1-6-7-2-3-8(4-7)9(6)10(15)16-5-11(12,13)14/h2-3,6-9H,4-5H2,1H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 234.22 g/mol, XLogP of 2.55, 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 (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101197381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).