2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine

C9H11BrFN5 — CID 168605355

IUPAC2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCc1c(/N=C(\N)N=C(N)N)ccc(F)c1Br
InChIInChI=1S/C9H11BrFN5/c1-4-6(3-2-5(11)7(4)10)15-9(14)16-8(12)13/h2-3H,1H3,(H6,12,13,14,15,16)
InChIKeyJETIIXQQTBGOJR-UHFFFAOYSA-N
MW288.12 g/mol
LogP1.12
Rot. Bonds1

About 2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine

2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168605355) has the molecular formula C9H11BrFN5 and a molecular weight of 288.12 g/mol. Its IUPAC name is 2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine
PubChem CID168605355
Molecular FormulaC9H11BrFN5
Molecular Weight288.12 g/mol
Exact Mass287.02
IUPAC Name2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCc1c(/N=C(\N)N=C(N)N)ccc(F)c1Br
InChIInChI=1S/C9H11BrFN5/c1-4-6(3-2-5(11)7(4)10)15-9(14)16-8(12)13/h2-3H,1H3,(H6,12,13,14,15,16)
InChIKeyJETIIXQQTBGOJR-UHFFFAOYSA-N
XLogP1.12
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 51.12
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 2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine with MolForge

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

Launch Full Analysis

Related Compounds

1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine
CID 23086866
2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168603883
1-(diaminomethylidene)-2-(2,3-dimethylphenyl)guanidine
CID 2730206
2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605940
1-(diaminomethylidene)-2-(2,4,5-trifluorophenyl)guanidine
CID 168600515
2-bromo-1-fluoro-4-isocyanato-3-methylbenzene
CID 169355399
1-(diaminomethylidene)-2-(2-methylphenyl)guanidine
CID 7155
1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine
CID 168605688
2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine
CID 168605573
1-(diaminomethylidene)-2-[5-(dimethoxymethyl)-2-fluorophenyl]guanidine
CID 168605851
2-[4-bromo-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605723
1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine
CID 21161438

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine (CID 168605355) is 2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine is Cc1c(/N=C(\N)N=C(N)N)ccc(F)c1Br.
What is the InChIKey of 2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is JETIIXQQTBGOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN5/c1-4-6(3-2-5(11)7(4)10)15-9(14)16-8(12)13/h2-3H,1H3,(H6,12,13,14,15,16).
What are the key properties of 2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine?
2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 288.12 g/mol, XLogP of 1.12, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168605355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).