CID 158224016

C18H23B2Cl2F4N2NaO3 — CID 158224016

IUPAC—
SMILESC.CC(=O)c1ccc(C(F)(F)Cl)nc1.CC(O)c1ccc(C(F)(F)Cl)nc1.CO.[B].[B].[H-].[Na+]
InChIInChI=1S/C8H8ClF2NO.C8H6ClF2NO.CH4O.CH4.2B.Na.H/c2*1-5(13)6-2-3-7(12-4-6)8(9,10)11;1-2;;;;;/h2-5,13H,1H3;2-4H,1H3;2H,1H3;1H4;;;;/q;;;;;;+1;-1
InChIKeyUOLZIZIQXOZFDV-UHFFFAOYSA-N
MW506.91 g/mol
LogP1.59
Rot. Bonds4

About CID 158224016

CID 158224016 (PubChem CID 158224016) has the molecular formula C18H23B2Cl2F4N2NaO3 and a molecular weight of 506.91 g/mol.

Molecular Properties

Compound NameCID 158224016
PubChem CID158224016
Molecular FormulaC18H23B2Cl2F4N2NaO3
Molecular Weight506.91 g/mol
Exact Mass506.11
IUPAC Name—
SMILESC.CC(=O)c1ccc(C(F)(F)Cl)nc1.CC(O)c1ccc(C(F)(F)Cl)nc1.CO.[B].[B].[H-].[Na+]
InChIInChI=1S/C8H8ClF2NO.C8H6ClF2NO.CH4O.CH4.2B.Na.H/c2*1-5(13)6-2-3-7(12-4-6)8(9,10)11;1-2;;;;;/h2-5,13H,1H3;2-4H,1H3;2H,1H3;1H4;;;;/q;;;;;;+1;-1
InChIKeyUOLZIZIQXOZFDV-UHFFFAOYSA-N
XLogP1.59
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.91
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158224016?
The IUPAC name of CID 158224016 (CID 158224016) is not available.
What is the SMILES notation for CID 158224016?
The canonical SMILES for CID 158224016 is C.CC(=O)c1ccc(C(F)(F)Cl)nc1.CC(O)c1ccc(C(F)(F)Cl)nc1.CO.[B].[B].[H-].[Na+].
What is the InChIKey of CID 158224016?
The InChIKey is UOLZIZIQXOZFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NO.C8H6ClF2NO.CH4O.CH4.2B.Na.H/c2*1-5(13)6-2-3-7(12-4-6)8(9,10)11;1-2;;;;;/h2-5,13H,1H3;2-4H,1H3;2H,1H3;1H4;;;;/q;;;;;;+1;-1.
What are the key properties of CID 158224016?
CID 158224016 has a molecular weight of 506.91 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158224016 is sourced from PubChem (CID 158224016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).