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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Related Compounds

2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
CID 168605986
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 18925655
2-(2-benzoyl-4-fluorophenyl)-1-(diaminomethylidene)guanidine
CID 168601860
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272
2-cyclopropyloxy-4-(trifluoromethoxy)benzoic acid
CID 53465377
1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 98460898
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339

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).