2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid

C10H10F3N5O3 — CID 168601729

IUPAC2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid
SMILESNC(N)=N/C(N)=N/c1ccc(OC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C10H10F3N5O3/c11-10(12,13)21-4-1-2-6(5(3-4)7(19)20)17-9(16)18-8(14)15/h1-3H,(H,19,20)(H6,14,15,16,17,18)
InChIKeyRGFNTDUZJFGXTP-UHFFFAOYSA-N
MW305.22 g/mol
LogP0.50
Rot. Bonds3

About 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid

2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 168601729) has the molecular formula C10H10F3N5O3 and a molecular weight of 305.22 g/mol. Its IUPAC name is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid
PubChem CID168601729
Molecular FormulaC10H10F3N5O3
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid
SMILESNC(N)=N/C(N)=N/c1ccc(OC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C10H10F3N5O3/c11-10(12,13)21-4-1-2-6(5(3-4)7(19)20)17-9(16)18-8(14)15/h1-3H,(H,19,20)(H6,14,15,16,17,18)
InChIKeyRGFNTDUZJFGXTP-UHFFFAOYSA-N
XLogP0.50
TPSA149.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 50.50
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 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid (CID 168601729) is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid is NC(N)=N/C(N)=N/c1ccc(OC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is RGFNTDUZJFGXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O3/c11-10(12,13)21-4-1-2-6(5(3-4)7(19)20)17-9(16)18-8(14)15/h1-3H,(H,19,20)(H6,14,15,16,17,18).
What are the key properties of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid?
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 305.22 g/mol, XLogP of 0.50, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 168601729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).