bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide

C10H12BrFOZn — CID 146001976

IUPACbromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide
SMILESCCC(C)Oc1[c-]cccc1F.[Zn+]Br
InChIInChI=1S/C10H12FO.BrH.Zn/c1-3-8(2)12-10-7-5-4-6-9(10)11;;/h4-6,8H,3H2,1-2H3;1H;/q-1;;+2/p-1
InChIKeyGVSMDAQNEPJLDW-UHFFFAOYSA-M
MW312.50 g/mol
LogP3.65
Rot. Bonds3

About bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide

bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide (PubChem CID 146001976) has the molecular formula C10H12BrFOZn and a molecular weight of 312.50 g/mol. Its IUPAC name is bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide.

Molecular Properties

Compound Namebromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide
PubChem CID146001976
Molecular FormulaC10H12BrFOZn
Molecular Weight312.50 g/mol
Exact Mass309.93
IUPAC Namebromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide
SMILESCCC(C)Oc1[c-]cccc1F.[Zn+]Br
InChIInChI=1S/C10H12FO.BrH.Zn/c1-3-8(2)12-10-7-5-4-6-9(10)11;;/h4-6,8H,3H2,1-2H3;1H;/q-1;;+2/p-1
InChIKeyGVSMDAQNEPJLDW-UHFFFAOYSA-M
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide?
The IUPAC name of bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide (CID 146001976) is bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide.
What is the SMILES notation for bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide?
The canonical SMILES for bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide is CCC(C)Oc1[c-]cccc1F.[Zn+]Br.
What is the InChIKey of bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide?
The InChIKey is GVSMDAQNEPJLDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12FO.BrH.Zn/c1-3-8(2)12-10-7-5-4-6-9(10)11;;/h4-6,8H,3H2,1-2H3;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide?
bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide has a molecular weight of 312.50 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);1-butan-2-yloxy-2-fluorobenzene-6-ide is sourced from PubChem (CID 146001976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).