3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid

C11H12F3N3O4 — CID 69144511

IUPAC3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCc1cccc(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11N3O2.C2HF3O2/c10-9(11)12-5-6-2-1-3-7(4-6)8(13)14;3-2(4,5)1(6)7/h1-4H,5H2,(H,13,14)(H4,10,11,12);(H,6,7)
InChIKeyZRHRZOGYXVOZQQ-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.79
Rot. Bonds3

About 3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid

3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69144511) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID69144511
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCc1cccc(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11N3O2.C2HF3O2/c10-9(11)12-5-6-2-1-3-7(4-6)8(13)14;3-2(4,5)1(6)7/h1-4H,5H2,(H,13,14)(H4,10,11,12);(H,6,7)
InChIKeyZRHRZOGYXVOZQQ-UHFFFAOYSA-N
XLogP0.79
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 69144511) is 3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCc1cccc(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZRHRZOGYXVOZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2.C2HF3O2/c10-9(11)12-5-6-2-1-3-7(4-6)8(13)14;3-2(4,5)1(6)7/h1-4H,5H2,(H,13,14)(H4,10,11,12);(H,6,7).
What are the key properties of 3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid?
3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 307.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(diaminomethylideneamino)methyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69144511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).