methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium

C11H8BrF2O3Y- — CID 154709340

IUPACmethyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium
SMILESCOC(=O)C[C-]1Oc2ccc(Br)cc2C1(F)F.[Y]
InChIInChI=1S/C11H8BrF2O3.Y/c1-16-10(15)5-9-11(13,14)7-4-6(12)2-3-8(7)17-9;/h2-4H,5H2,1H3;/q-1;
InChIKeyCFLMJBOTBSSONZ-UHFFFAOYSA-N
MW394.99 g/mol
LogP3.03
Rot. Bonds2

About methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium

methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium (PubChem CID 154709340) has the molecular formula C11H8BrF2O3Y- and a molecular weight of 394.99 g/mol. Its IUPAC name is methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium.

Molecular Properties

Compound Namemethyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium
PubChem CID154709340
Molecular FormulaC11H8BrF2O3Y-
Molecular Weight394.99 g/mol
Exact Mass393.87
IUPAC Namemethyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium
SMILESCOC(=O)C[C-]1Oc2ccc(Br)cc2C1(F)F.[Y]
InChIInChI=1S/C11H8BrF2O3.Y/c1-16-10(15)5-9-11(13,14)7-4-6(12)2-3-8(7)17-9;/h2-4H,5H2,1H3;/q-1;
InChIKeyCFLMJBOTBSSONZ-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.99
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate
CID 135029215
methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
CID 116873444
methyl 2-[[1-(5-bromo-2-formylphenyl)-2,2-difluorocyclopropyl]methyl-methylamino]acetate
CID 170278094
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827
[5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium
CID 140906476
methyl 2-(4-bromo-2-iodophenyl)acetate
CID 86241402
methyl 2-[(4-bromo-2-fluorophenyl)methyl-methylamino]acetate
CID 60670448
(5-bromo-2-methoxyphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
CID 11092773
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium?
The IUPAC name of methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium (CID 154709340) is methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium.
What is the SMILES notation for methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium?
The canonical SMILES for methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium is COC(=O)C[C-]1Oc2ccc(Br)cc2C1(F)F.[Y].
What is the InChIKey of methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium?
The InChIKey is CFLMJBOTBSSONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2O3.Y/c1-16-10(15)5-9-11(13,14)7-4-6(12)2-3-8(7)17-9;/h2-4H,5H2,1H3;/q-1;.
What are the key properties of methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium?
methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium has a molecular weight of 394.99 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium is sourced from PubChem (CID 154709340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).