CID 162614402

C21H17F5NO3Si — CID 162614402

IUPAC—
SMILESCC[Si](O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(C(F)(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C21H17F5NO3Si/c1-3-31(29)14-5-7-18(30-19-6-4-13(22)9-17(19)23)15(10-14)12-8-16(21(24,25)26)20(28)27(2)11-12/h4-11,29H,3H2,1-2H3
InChIKeyJLIRGWYIMGLWBA-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.35
Rot. Bonds5

About CID 162614402

CID 162614402 (PubChem CID 162614402) has the molecular formula C21H17F5NO3Si and a molecular weight of 454.45 g/mol.

Molecular Properties

Compound NameCID 162614402
PubChem CID162614402
Molecular FormulaC21H17F5NO3Si
Molecular Weight454.45 g/mol
Exact Mass454.09
IUPAC Name—
SMILESCC[Si](O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(C(F)(F)F)c(=O)n(C)c2)c1
InChIInChI=1S/C21H17F5NO3Si/c1-3-31(29)14-5-7-18(30-19-6-4-13(22)9-17(19)23)15(10-14)12-8-16(21(24,25)26)20(28)27(2)11-12/h4-11,29H,3H2,1-2H3
InChIKeyJLIRGWYIMGLWBA-UHFFFAOYSA-N
XLogP4.35
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162614402?
The IUPAC name of CID 162614402 (CID 162614402) is not available.
What is the SMILES notation for CID 162614402?
The canonical SMILES for CID 162614402 is CC[Si](O)c1ccc(Oc2ccc(F)cc2F)c(-c2cc(C(F)(F)F)c(=O)n(C)c2)c1.
What is the InChIKey of CID 162614402?
The InChIKey is JLIRGWYIMGLWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5NO3Si/c1-3-31(29)14-5-7-18(30-19-6-4-13(22)9-17(19)23)15(10-14)12-8-16(21(24,25)26)20(28)27(2)11-12/h4-11,29H,3H2,1-2H3.
What are the key properties of CID 162614402?
CID 162614402 has a molecular weight of 454.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162614402 is sourced from PubChem (CID 162614402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).