diazanium;4-amino-3,5,6-trifluorophthalate

C8H10F3N3O4 — CID 139777270

IUPACdiazanium;4-amino-3,5,6-trifluorophthalate
SMILESNc1c(F)c(F)c(C(=O)[O-])c(C(=O)[O-])c1F.[NH4+].[NH4+]
InChIInChI=1S/C8H4F3NO4.2H3N/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;;/h12H2,(H,13,14)(H,15,16);2*1H3
InChIKeyAMWVBPRTEGYHHY-UHFFFAOYSA-N
MW269.18 g/mol
LogP-0.83
Rot. Bonds2

About diazanium;4-amino-3,5,6-trifluorophthalate

diazanium;4-amino-3,5,6-trifluorophthalate (PubChem CID 139777270) has the molecular formula C8H10F3N3O4 and a molecular weight of 269.18 g/mol. Its IUPAC name is diazanium;4-amino-3,5,6-trifluorophthalate.

Molecular Properties

Compound Namediazanium;4-amino-3,5,6-trifluorophthalate
PubChem CID139777270
Molecular FormulaC8H10F3N3O4
Molecular Weight269.18 g/mol
Exact Mass269.06
IUPAC Namediazanium;4-amino-3,5,6-trifluorophthalate
SMILESNc1c(F)c(F)c(C(=O)[O-])c(C(=O)[O-])c1F.[NH4+].[NH4+]
InChIInChI=1S/C8H4F3NO4.2H3N/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;;/h12H2,(H,13,14)(H,15,16);2*1H3
InChIKeyAMWVBPRTEGYHHY-UHFFFAOYSA-N
XLogP-0.83
TPSA179.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diazanium;4-amino-3,5,6-trifluorophthalate?
The IUPAC name of diazanium;4-amino-3,5,6-trifluorophthalate (CID 139777270) is diazanium;4-amino-3,5,6-trifluorophthalate.
What is the SMILES notation for diazanium;4-amino-3,5,6-trifluorophthalate?
The canonical SMILES for diazanium;4-amino-3,5,6-trifluorophthalate is Nc1c(F)c(F)c(C(=O)[O-])c(C(=O)[O-])c1F.[NH4+].[NH4+].
What is the InChIKey of diazanium;4-amino-3,5,6-trifluorophthalate?
The InChIKey is AMWVBPRTEGYHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO4.2H3N/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;;/h12H2,(H,13,14)(H,15,16);2*1H3.
What are the key properties of diazanium;4-amino-3,5,6-trifluorophthalate?
diazanium;4-amino-3,5,6-trifluorophthalate has a molecular weight of 269.18 g/mol, XLogP of -0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;4-amino-3,5,6-trifluorophthalate is sourced from PubChem (CID 139777270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).