4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride

C12H18F6N3O2P — CID 91157383

IUPAC4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride
SMILESCCOc1cc(N(C)C)c(OCC)cc1[N+]#N.FP(F)(F)(F)F.[F-]
InChIInChI=1S/C12H18N3O2.F5P.FH/c1-5-16-11-8-10(15(3)4)12(17-6-2)7-9(11)14-13;1-6(2,3,4)5;/h7-8H,5-6H2,1-4H3;;1H/q+1;;/p-1
InChIKeyXOFRQKIYVOGIIW-UHFFFAOYSA-M
MW381.26 g/mol
LogP3.00
Rot. Bonds5

About 4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride

4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride (PubChem CID 91157383) has the molecular formula C12H18F6N3O2P and a molecular weight of 381.26 g/mol. Its IUPAC name is 4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride.

Molecular Properties

Compound Name4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride
PubChem CID91157383
Molecular FormulaC12H18F6N3O2P
Molecular Weight381.26 g/mol
Exact Mass381.10
IUPAC Name4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride
SMILESCCOc1cc(N(C)C)c(OCC)cc1[N+]#N.FP(F)(F)(F)F.[F-]
InChIInChI=1S/C12H18N3O2.F5P.FH/c1-5-16-11-8-10(15(3)4)12(17-6-2)7-9(11)14-13;1-6(2,3,4)5;/h7-8H,5-6H2,1-4H3;;1H/q+1;;/p-1
InChIKeyXOFRQKIYVOGIIW-UHFFFAOYSA-M
XLogP3.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride?
The IUPAC name of 4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride (CID 91157383) is 4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride.
What is the SMILES notation for 4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride?
The canonical SMILES for 4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride is CCOc1cc(N(C)C)c(OCC)cc1[N+]#N.FP(F)(F)(F)F.[F-].
What is the InChIKey of 4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride?
The InChIKey is XOFRQKIYVOGIIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N3O2.F5P.FH/c1-5-16-11-8-10(15(3)4)12(17-6-2)7-9(11)14-13;1-6(2,3,4)5;/h7-8H,5-6H2,1-4H3;;1H/q+1;;/p-1.
What are the key properties of 4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride?
4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride has a molecular weight of 381.26 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2,5-diethoxybenzenediazonium;pentafluoro-λ5-phosphane;fluoride is sourced from PubChem (CID 91157383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).