CID 163578291

C12H15ClF2N2Zn — CID 163578291

IUPAC—
SMILESC[C@@H]1C[C-]=NC2=C(C1)NCC(C(C)(F)F)=C2.Cl[Zn+]
InChIInChI=1S/C12H15F2N2.ClH.Zn/c1-8-3-4-15-11-6-9(12(2,13)14)7-16-10(11)5-8;;/h6,8,16H,3,5,7H2,1-2H3;1H;/q-1;;+2/p-1/t8-;;/m1../s1
InChIKeyYGCDWUBIGKVNGV-YCBDHFTFSA-M
MW326.11 g/mol
LogP3.45
Rot. Bonds1

About CID 163578291

CID 163578291 (PubChem CID 163578291) has the molecular formula C12H15ClF2N2Zn and a molecular weight of 326.11 g/mol.

Molecular Properties

Compound NameCID 163578291
PubChem CID163578291
Molecular FormulaC12H15ClF2N2Zn
Molecular Weight326.11 g/mol
Exact Mass324.02
IUPAC Name—
SMILESC[C@@H]1C[C-]=NC2=C(C1)NCC(C(C)(F)F)=C2.Cl[Zn+]
InChIInChI=1S/C12H15F2N2.ClH.Zn/c1-8-3-4-15-11-6-9(12(2,13)14)7-16-10(11)5-8;;/h6,8,16H,3,5,7H2,1-2H3;1H;/q-1;;+2/p-1/t8-;;/m1../s1
InChIKeyYGCDWUBIGKVNGV-YCBDHFTFSA-M
XLogP3.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 CID 163578291?
The IUPAC name of CID 163578291 (CID 163578291) is not available.
What is the SMILES notation for CID 163578291?
The canonical SMILES for CID 163578291 is C[C@@H]1C[C-]=NC2=C(C1)NCC(C(C)(F)F)=C2.Cl[Zn+].
What is the InChIKey of CID 163578291?
The InChIKey is YGCDWUBIGKVNGV-YCBDHFTFSA-M. The full InChI is InChI=1S/C12H15F2N2.ClH.Zn/c1-8-3-4-15-11-6-9(12(2,13)14)7-16-10(11)5-8;;/h6,8,16H,3,5,7H2,1-2H3;1H;/q-1;;+2/p-1/t8-;;/m1../s1.
What are the key properties of CID 163578291?
CID 163578291 has a molecular weight of 326.11 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163578291 is sourced from PubChem (CID 163578291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).