1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine

C9H7Br2F4N5 — CID 168602568

IUPAC1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N\c1c(F)cc(Br)c(C(F)(F)F)c1Br
InChIInChI=1S/C9H7Br2F4N5/c10-2-1-3(12)6(19-8(18)20-7(16)17)5(11)4(2)9(13,14)15/h1H,(H6,16,17,18,19,20)
InChIKeyUBYCXVXGRONRNU-UHFFFAOYSA-N
MW420.99 g/mol
LogP2.59
Rot. Bonds1

About 1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine

1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine (PubChem CID 168602568) has the molecular formula C9H7Br2F4N5 and a molecular weight of 420.99 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine
PubChem CID168602568
Molecular FormulaC9H7Br2F4N5
Molecular Weight420.99 g/mol
Exact Mass418.90
IUPAC Name1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N\c1c(F)cc(Br)c(C(F)(F)F)c1Br
InChIInChI=1S/C9H7Br2F4N5/c10-2-1-3(12)6(19-8(18)20-7(16)17)5(11)4(2)9(13,14)15/h1H,(H6,16,17,18,19,20)
InChIKeyUBYCXVXGRONRNU-UHFFFAOYSA-N
XLogP2.59
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 52.59
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'}

Analyze 1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine (CID 168602568) is 1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine is NC(N)=N/C(N)=N\c1c(F)cc(Br)c(C(F)(F)F)c1Br.
What is the InChIKey of 1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is UBYCXVXGRONRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F4N5/c10-2-1-3(12)6(19-8(18)20-7(16)17)5(11)4(2)9(13,14)15/h1H,(H6,16,17,18,19,20).
What are the key properties of 1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine?
1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 420.99 g/mol, XLogP of 2.59, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 168602568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).