[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H19F3O2 — CID 11784245

IUPAC[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(O[C@H](c1c2ccccc2cc2ccccc12)C(F)(F)F)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C24H19F3O2/c25-24(26,27)22(29-23(28)20-12-14-9-10-17(20)11-14)21-18-7-3-1-5-15(18)13-16-6-2-4-8-19(16)21/h1-10,13-14,17,20,22H,11-12H2/t14-,17+,20-,22-/m1/s1
InChIKeyFLTOBNYHAFEXMD-UVLUGAHPSA-N
MW396.41 g/mol
LogP6.35
Rot. Bonds3

About [(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11784245) has the molecular formula C24H19F3O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is [(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11784245
Molecular FormulaC24H19F3O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC Name[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(O[C@H](c1c2ccccc2cc2ccccc12)C(F)(F)F)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C24H19F3O2/c25-24(26,27)22(29-23(28)20-12-14-9-10-17(20)11-14)21-18-7-3-1-5-15(18)13-16-6-2-4-8-19(16)21/h1-10,13-14,17,20,22H,11-12H2/t14-,17+,20-,22-/m1/s1
InChIKeyFLTOBNYHAFEXMD-UVLUGAHPSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11784245) is [(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(O[C@H](c1c2ccccc2cc2ccccc12)C(F)(F)F)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FLTOBNYHAFEXMD-UVLUGAHPSA-N. The full InChI is InChI=1S/C24H19F3O2/c25-24(26,27)22(29-23(28)20-12-14-9-10-17(20)11-14)21-18-7-3-1-5-15(18)13-16-6-2-4-8-19(16)21/h1-10,13-14,17,20,22H,11-12H2/t14-,17+,20-,22-/m1/s1.
What are the key properties of [(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 396.41 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-anthracen-9-yl-2,2,2-trifluoroethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11784245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).