2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine

C9H8BrF4N5 — CID 168605940

IUPAC2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Br)c(F)c1C(F)(F)F
InChIInChI=1S/C9H8BrF4N5/c10-3-1-2-4(18-8(17)19-7(15)16)5(6(3)11)9(12,13)14/h1-2H,(H6,15,16,17,18,19)
InChIKeyUSGIJMOGSFYKHK-UHFFFAOYSA-N
MW342.09 g/mol
LogP1.83
Rot. Bonds1

About 2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine

2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168605940) has the molecular formula C9H8BrF4N5 and a molecular weight of 342.09 g/mol. Its IUPAC name is 2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168605940
Molecular FormulaC9H8BrF4N5
Molecular Weight342.09 g/mol
Exact Mass340.99
IUPAC Name2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Br)c(F)c1C(F)(F)F
InChIInChI=1S/C9H8BrF4N5/c10-3-1-2-4(18-8(17)19-7(15)16)5(6(3)11)9(12,13)14/h1-2H,(H6,15,16,17,18,19)
InChIKeyUSGIJMOGSFYKHK-UHFFFAOYSA-N
XLogP1.83
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.09
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine (CID 168605940) is 2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1ccc(Br)c(F)c1C(F)(F)F.
What is the InChIKey of 2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is USGIJMOGSFYKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF4N5/c10-3-1-2-4(18-8(17)19-7(15)16)5(6(3)11)9(12,13)14/h1-2H,(H6,15,16,17,18,19).
What are the key properties of 2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 342.09 g/mol, XLogP of 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168605940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).