[(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium

C16H15F4O3Y- — CID 59762628

IUPAC[(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium
SMILESCC(C)(C[C@@]1(C(F)(F)F)O[C@H]1[C-]=O)c1cc(F)cc2c1OCC2.[Y]
InChIInChI=1S/C16H15F4O3.Y/c1-14(2,8-15(16(18,19)20)12(7-21)23-15)11-6-10(17)5-9-3-4-22-13(9)11;/h5-6,12H,3-4,8H2,1-2H3;/q-1;/t12-,15+;/m0./s1
InChIKeyRQMAARPJLUXPHI-SBKWZQTDSA-N
MW420.19 g/mol
LogP3.24
Rot. Bonds4

About [(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium

[(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium (PubChem CID 59762628) has the molecular formula C16H15F4O3Y- and a molecular weight of 420.19 g/mol. Its IUPAC name is [(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium.

Molecular Properties

Compound Name[(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium
PubChem CID59762628
Molecular FormulaC16H15F4O3Y-
Molecular Weight420.19 g/mol
Exact Mass420.00
IUPAC Name[(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium
SMILESCC(C)(C[C@@]1(C(F)(F)F)O[C@H]1[C-]=O)c1cc(F)cc2c1OCC2.[Y]
InChIInChI=1S/C16H15F4O3.Y/c1-14(2,8-15(16(18,19)20)12(7-21)23-15)11-6-10(17)5-9-3-4-22-13(9)11;/h5-6,12H,3-4,8H2,1-2H3;/q-1;/t12-,15+;/m0./s1
InChIKeyRQMAARPJLUXPHI-SBKWZQTDSA-N
XLogP3.24
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium?
The IUPAC name of [(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium (CID 59762628) is [(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium.
What is the SMILES notation for [(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium?
The canonical SMILES for [(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium is CC(C)(C[C@@]1(C(F)(F)F)O[C@H]1[C-]=O)c1cc(F)cc2c1OCC2.[Y].
What is the InChIKey of [(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium?
The InChIKey is RQMAARPJLUXPHI-SBKWZQTDSA-N. The full InChI is InChI=1S/C16H15F4O3.Y/c1-14(2,8-15(16(18,19)20)12(7-21)23-15)11-6-10(17)5-9-3-4-22-13(9)11;/h5-6,12H,3-4,8H2,1-2H3;/q-1;/t12-,15+;/m0./s1.
What are the key properties of [(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium?
[(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium has a molecular weight of 420.19 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-yl]methanone;yttrium is sourced from PubChem (CID 59762628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).