5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid

C13H15F3N4O3 — CID 73057902

IUPAC5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESC/N=C1\C(C)=C(N)C(=O)c2c1nc(C)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N4O.C2HF3O2/c1-5-7(12)11(16)10-9(8(5)13-3)14-6(2)15(10)4;3-2(4,5)1(6)7/h12H2,1-4H3;(H,6,7)/b13-8+;
InChIKeyYPTRXLJFOKNVTF-FNXZNAJJSA-N
MW332.28 g/mol
LogP1.21
Rot. Bonds

About 5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid

5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 73057902) has the molecular formula C13H15F3N4O3 and a molecular weight of 332.28 g/mol. Its IUPAC name is 5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID73057902
Molecular FormulaC13H15F3N4O3
Molecular Weight332.28 g/mol
Exact Mass332.11
IUPAC Name5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESC/N=C1\C(C)=C(N)C(=O)c2c1nc(C)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N4O.C2HF3O2/c1-5-7(12)11(16)10-9(8(5)13-3)14-6(2)15(10)4;3-2(4,5)1(6)7/h12H2,1-4H3;(H,6,7)/b13-8+;
InChIKeyYPTRXLJFOKNVTF-FNXZNAJJSA-N
XLogP1.21
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid (CID 73057902) is 5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid is C/N=C1\C(C)=C(N)C(=O)c2c1nc(C)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is YPTRXLJFOKNVTF-FNXZNAJJSA-N. The full InChI is InChI=1S/C11H14N4O.C2HF3O2/c1-5-7(12)11(16)10-9(8(5)13-3)14-6(2)15(10)4;3-2(4,5)1(6)7/h12H2,1-4H3;(H,6,7)/b13-8+;.
What are the key properties of 5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid?
5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 332.28 g/mol, XLogP of 1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3,6-trimethyl-7-methyliminobenzimidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73057902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).