2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate

C16H17F3O4 — CID 97219313

IUPAC2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
SMILESO=C(OCCOCC(F)(F)F)[C@H]1C[C@@]12CCOc1ccccc12
InChIInChI=1S/C16H17F3O4/c17-16(18,19)10-21-7-8-23-14(20)12-9-15(12)5-6-22-13-4-2-1-3-11(13)15/h1-4,12H,5-10H2/t12-,15-/m1/s1
InChIKeyZSFUTKYKZJCJRY-IUODEOHRSA-N
MW330.30 g/mol
LogP2.85
Rot. Bonds5

About 2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate

2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate (PubChem CID 97219313) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
PubChem CID97219313
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
SMILESO=C(OCCOCC(F)(F)F)[C@H]1C[C@@]12CCOc1ccccc12
InChIInChI=1S/C16H17F3O4/c17-16(18,19)10-21-7-8-23-14(20)12-9-15(12)5-6-22-13-4-2-1-3-11(13)15/h1-4,12H,5-10H2/t12-,15-/m1/s1
InChIKeyZSFUTKYKZJCJRY-IUODEOHRSA-N
XLogP2.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate (CID 97219313) is 2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate is O=C(OCCOCC(F)(F)F)[C@H]1C[C@@]12CCOc1ccccc12.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate?
The InChIKey is ZSFUTKYKZJCJRY-IUODEOHRSA-N. The full InChI is InChI=1S/C16H17F3O4/c17-16(18,19)10-21-7-8-23-14(20)12-9-15(12)5-6-22-13-4-2-1-3-11(13)15/h1-4,12H,5-10H2/t12-,15-/m1/s1.
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate?
2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate has a molecular weight of 330.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethyl (1'S,4R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 97219313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).