1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine

C9H10BrClFN5 — CID 21161233

IUPAC1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)c1c(F)cc(Br)cc1Cl
InChIInChI=1S/C9H10BrClFN5/c1-17(9(15)16-8(13)14)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H5,13,14,15,16)
InChIKeyKEQGTJVANYKSGJ-UHFFFAOYSA-N
MW322.57 g/mol
LogP1.89
Rot. Bonds1

About 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine

1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine (PubChem CID 21161233) has the molecular formula C9H10BrClFN5 and a molecular weight of 322.57 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine
PubChem CID21161233
Molecular FormulaC9H10BrClFN5
Molecular Weight322.57 g/mol
Exact Mass320.98
IUPAC Name1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)c1c(F)cc(Br)cc1Cl
InChIInChI=1S/C9H10BrClFN5/c1-17(9(15)16-8(13)14)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H5,13,14,15,16)
InChIKeyKEQGTJVANYKSGJ-UHFFFAOYSA-N
XLogP1.89
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.57
LogP ≤ 51.89
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-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine 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-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
The IUPAC name of 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine (CID 21161233) is 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine.
What is the SMILES notation for 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
The canonical SMILES for 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)c1c(F)cc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
The InChIKey is KEQGTJVANYKSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFN5/c1-17(9(15)16-8(13)14)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H5,13,14,15,16).
What are the key properties of 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine has a molecular weight of 322.57 g/mol, XLogP of 1.89, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine is sourced from PubChem (CID 21161233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).