3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate

C10H11ClF6N3P — CID 53470552

IUPAC3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.N#[N+]c1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C10H11ClN3.F6P/c11-9-7-8(13-12)3-4-10(9)14-5-1-2-6-14;1-7(2,3,4,5)6/h3-4,7H,1-2,5-6H2;/q+1;-1
InChIKeyUTZHTHLMGIMKCD-UHFFFAOYSA-N
MW353.63 g/mol
LogP6.81
Rot. Bonds1

About 3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate

3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate (PubChem CID 53470552) has the molecular formula C10H11ClF6N3P and a molecular weight of 353.63 g/mol. Its IUPAC name is 3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate.

Molecular Properties

Compound Name3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate
PubChem CID53470552
Molecular FormulaC10H11ClF6N3P
Molecular Weight353.63 g/mol
Exact Mass353.03
IUPAC Name3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.N#[N+]c1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C10H11ClN3.F6P/c11-9-7-8(13-12)3-4-10(9)14-5-1-2-6-14;1-7(2,3,4,5)6/h3-4,7H,1-2,5-6H2;/q+1;-1
InChIKeyUTZHTHLMGIMKCD-UHFFFAOYSA-N
XLogP6.81
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.63
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate?
The IUPAC name of 3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate (CID 53470552) is 3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate.
What is the SMILES notation for 3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate?
The canonical SMILES for 3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate is F[P-](F)(F)(F)(F)F.N#[N+]c1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate?
The InChIKey is UTZHTHLMGIMKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN3.F6P/c11-9-7-8(13-12)3-4-10(9)14-5-1-2-6-14;1-7(2,3,4,5)6/h3-4,7H,1-2,5-6H2;/q+1;-1.
What are the key properties of 3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate?
3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate has a molecular weight of 353.63 g/mol, XLogP of 6.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-pyrrolidin-1-ylbenzenediazonium hexafluorophosphate is sourced from PubChem (CID 53470552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).