zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane)

C8H12F6N2OZn — CID 162405656

IUPACzinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane)
SMILESCN1CCCN(C)C1=O.F[C-](F)F.F[C-](F)F.[Zn+2]
InChIInChI=1S/C6H12N2O.2CF3.Zn/c1-7-4-3-5-8(2)6(7)9;2*2-1(3)4;/h3-5H2,1-2H3;;;/q;2*-1;+2
InChIKeyJMBWSRAWLASWHL-UHFFFAOYSA-N
MW331.58 g/mol
LogP3.05
Rot. Bonds

About zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane)

zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane) (PubChem CID 162405656) has the molecular formula C8H12F6N2OZn and a molecular weight of 331.58 g/mol. Its IUPAC name is zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane).

Molecular Properties

Compound Namezinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane)
PubChem CID162405656
Molecular FormulaC8H12F6N2OZn
Molecular Weight331.58 g/mol
Exact Mass330.01
IUPAC Namezinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane)
SMILESCN1CCCN(C)C1=O.F[C-](F)F.F[C-](F)F.[Zn+2]
InChIInChI=1S/C6H12N2O.2CF3.Zn/c1-7-4-3-5-8(2)6(7)9;2*2-1(3)4;/h3-5H2,1-2H3;;;/q;2*-1;+2
InChIKeyJMBWSRAWLASWHL-UHFFFAOYSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.58
LogP ≤ 53.05
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'}

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Frequently Asked Questions

What is the IUPAC name of zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane)?
The IUPAC name of zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane) (CID 162405656) is zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane).
What is the SMILES notation for zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane)?
The canonical SMILES for zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane) is CN1CCCN(C)C1=O.F[C-](F)F.F[C-](F)F.[Zn+2].
What is the InChIKey of zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane)?
The InChIKey is JMBWSRAWLASWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.2CF3.Zn/c1-7-4-3-5-8(2)6(7)9;2*2-1(3)4;/h3-5H2,1-2H3;;;/q;2*-1;+2.
What are the key properties of zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane)?
zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane) has a molecular weight of 331.58 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1,3-dimethyl-1,3-diazinan-2-one;bis(trifluoromethane) is sourced from PubChem (CID 162405656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).