4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid

C14H5ClF14N2O4 — CID 131856498

IUPAC4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid
SMILESN#[N+]c1ccc(Cl)cc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4ClN2.2C4HF7O2/c7-5-1-3-6(9-8)4-2-5;2*5-2(6,1(12)13)3(7,8)4(9,10)11/h1-4H;2*(H,12,13)/q+1;;/p-1
InChIKeyAXSZZMTVULMQKP-UHFFFAOYSA-M
MW566.63 g/mol
LogP5.30
Rot. Bonds4

About 4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid

4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid (PubChem CID 131856498) has the molecular formula C14H5ClF14N2O4 and a molecular weight of 566.63 g/mol. Its IUPAC name is 4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid.

Molecular Properties

Compound Name4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid
PubChem CID131856498
Molecular FormulaC14H5ClF14N2O4
Molecular Weight566.63 g/mol
Exact Mass565.97
IUPAC Name4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid
SMILESN#[N+]c1ccc(Cl)cc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4ClN2.2C4HF7O2/c7-5-1-3-6(9-8)4-2-5;2*5-2(6,1(12)13)3(7,8)4(9,10)11/h1-4H;2*(H,12,13)/q+1;;/p-1
InChIKeyAXSZZMTVULMQKP-UHFFFAOYSA-M
XLogP5.30
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The IUPAC name of 4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid (CID 131856498) is 4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid.
What is the SMILES notation for 4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The canonical SMILES for 4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid is N#[N+]c1ccc(Cl)cc1.O=C(O)C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid?
The InChIKey is AXSZZMTVULMQKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4ClN2.2C4HF7O2/c7-5-1-3-6(9-8)4-2-5;2*5-2(6,1(12)13)3(7,8)4(9,10)11/h1-4H;2*(H,12,13)/q+1;;/p-1.
What are the key properties of 4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid?
4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid has a molecular weight of 566.63 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenediazonium;2,2,3,3,4,4,4-heptafluorobutanoate;2,2,3,3,4,4,4-heptafluorobutanoic acid is sourced from PubChem (CID 131856498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).