4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid

C14H2F8N2O4 — CID 87436208

IUPAC4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(/N=N/c2c(F)c(F)c(C(=O)O)c(F)c2F)c(F)c1F
InChIInChI=1S/C14H2F8N2O4/c15-3-1(13(25)26)4(16)8(20)11(7(3)19)23-24-12-9(21)5(17)2(14(27)28)6(18)10(12)22/h(H,25,26)(H,27,28)/b24-23+
InChIKeySPOHUTVOWYFSDK-WCWDXBQESA-N
MW414.16 g/mol
LogP4.61
Rot. Bonds4

About 4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid

4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 87436208) has the molecular formula C14H2F8N2O4 and a molecular weight of 414.16 g/mol. Its IUPAC name is 4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid
PubChem CID87436208
Molecular FormulaC14H2F8N2O4
Molecular Weight414.16 g/mol
Exact Mass413.99
IUPAC Name4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(/N=N/c2c(F)c(F)c(C(=O)O)c(F)c2F)c(F)c1F
InChIInChI=1S/C14H2F8N2O4/c15-3-1(13(25)26)4(16)8(20)11(7(3)19)23-24-12-9(21)5(17)2(14(27)28)6(18)10(12)22/h(H,25,26)(H,27,28)/b24-23+
InChIKeySPOHUTVOWYFSDK-WCWDXBQESA-N
XLogP4.61
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.16
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid (CID 87436208) is 4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(/N=N/c2c(F)c(F)c(C(=O)O)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is SPOHUTVOWYFSDK-WCWDXBQESA-N. The full InChI is InChI=1S/C14H2F8N2O4/c15-3-1(13(25)26)4(16)8(20)11(7(3)19)23-24-12-9(21)5(17)2(14(27)28)6(18)10(12)22/h(H,25,26)(H,27,28)/b24-23+.
What are the key properties of 4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid?
4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 414.16 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 87436208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).