2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid

C8H8BrF3N4O2 — CID 56956856

IUPAC2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(Br)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7BrN4.C2HF3O2/c7-4-1-2-5(10-3-4)11-6(8)9;3-2(4,5)1(6)7/h1-3H,(H4,8,9,10,11);(H,6,7)
InChIKeyXQOCESPTVGGJET-UHFFFAOYSA-N
MW329.08 g/mol
LogP1.38
Rot. Bonds1

About 2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid

2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid (PubChem CID 56956856) has the molecular formula C8H8BrF3N4O2 and a molecular weight of 329.08 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid
PubChem CID56956856
Molecular FormulaC8H8BrF3N4O2
Molecular Weight329.08 g/mol
Exact Mass327.98
IUPAC Name2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(Br)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H7BrN4.C2HF3O2/c7-4-1-2-5(10-3-4)11-6(8)9;3-2(4,5)1(6)7/h1-3H,(H4,8,9,10,11);(H,6,7)
InChIKeyXQOCESPTVGGJET-UHFFFAOYSA-N
XLogP1.38
TPSA114.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.08
LogP ≤ 51.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid (CID 56956856) is 2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccc(Br)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is XQOCESPTVGGJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN4.C2HF3O2/c7-4-1-2-5(10-3-4)11-6(8)9;3-2(4,5)1(6)7/h1-3H,(H4,8,9,10,11);(H,6,7).
What are the key properties of 2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid?
2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 329.08 g/mol, XLogP of 1.38, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56956856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).