bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid

C8H17BrF3NO3SZn — CID 18325673

IUPACbromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid
SMILESC1CCNCC1.O=S(=O)(O)C(F)(F)F.[CH2-]C.[Zn+]Br
InChIInChI=1S/C5H11N.C2H5.CHF3O3S.BrH.Zn/c1-2-4-6-5-3-1;1-2;2-1(3,4)8(5,6)7;;/h6H,1-5H2;1H2,2H3;(H,5,6,7);1H;/q;-1;;;+2/p-1
InChIKeyLKARRDKRUZLBIS-UHFFFAOYSA-M
MW409.58 g/mol
LogP2.84
Rot. Bonds

About bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid

bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid (PubChem CID 18325673) has the molecular formula C8H17BrF3NO3SZn and a molecular weight of 409.58 g/mol. Its IUPAC name is bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid
PubChem CID18325673
Molecular FormulaC8H17BrF3NO3SZn
Molecular Weight409.58 g/mol
Exact Mass406.94
IUPAC Namebromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid
SMILESC1CCNCC1.O=S(=O)(O)C(F)(F)F.[CH2-]C.[Zn+]Br
InChIInChI=1S/C5H11N.C2H5.CHF3O3S.BrH.Zn/c1-2-4-6-5-3-1;1-2;2-1(3,4)8(5,6)7;;/h6H,1-5H2;1H2,2H3;(H,5,6,7);1H;/q;-1;;;+2/p-1
InChIKeyLKARRDKRUZLBIS-UHFFFAOYSA-M
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid?
The IUPAC name of bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid (CID 18325673) is bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid.
What is the SMILES notation for bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid?
The canonical SMILES for bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid is C1CCNCC1.O=S(=O)(O)C(F)(F)F.[CH2-]C.[Zn+]Br.
What is the InChIKey of bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid?
The InChIKey is LKARRDKRUZLBIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11N.C2H5.CHF3O3S.BrH.Zn/c1-2-4-6-5-3-1;1-2;2-1(3,4)8(5,6)7;;/h6H,1-5H2;1H2,2H3;(H,5,6,7);1H;/q;-1;;;+2/p-1.
What are the key properties of bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid?
bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid has a molecular weight of 409.58 g/mol, XLogP of 2.84, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);ethane;piperidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 18325673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).