4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid

C15H13FN4O2 — CID 168592803

IUPAC4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid
SMILESNC(N)=NN=Cc1ccccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H13FN4O2/c16-13-7-9(5-6-12(13)14(21)22)11-4-2-1-3-10(11)8-19-20-15(17)18/h1-8H,(H,21,22)(H4,17,18,20)
InChIKeyUEXJSLOSGJJZJW-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.80
Rot. Bonds4

About 4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid

4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid (PubChem CID 168592803) has the molecular formula C15H13FN4O2 and a molecular weight of 300.29 g/mol. Its IUPAC name is 4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid
PubChem CID168592803
Molecular FormulaC15H13FN4O2
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC Name4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid
SMILESNC(N)=NN=Cc1ccccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H13FN4O2/c16-13-7-9(5-6-12(13)14(21)22)11-4-2-1-3-10(11)8-19-20-15(17)18/h1-8H,(H,21,22)(H4,17,18,20)
InChIKeyUEXJSLOSGJJZJW-UHFFFAOYSA-N
XLogP1.80
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid (CID 168592803) is 4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid is NC(N)=NN=Cc1ccccc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid?
The InChIKey is UEXJSLOSGJJZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2/c16-13-7-9(5-6-12(13)14(21)22)11-4-2-1-3-10(11)8-19-20-15(17)18/h1-8H,(H,21,22)(H4,17,18,20).
What are the key properties of 4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid?
4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid has a molecular weight of 300.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 168592803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).