2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine

C10H8BrF6N5 — CID 168601762

IUPAC2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br
InChIInChI=1S/C10H8BrF6N5/c11-6-4(10(15,16)17)1-3(9(12,13)14)2-5(6)21-8(20)22-7(18)19/h1-2H,(H6,18,19,20,21,22)
InChIKeyNGVRVNSUEHJUCL-UHFFFAOYSA-N
MW392.10 g/mol
LogP2.71
Rot. Bonds1

About 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine

2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168601762) has the molecular formula C10H8BrF6N5 and a molecular weight of 392.10 g/mol. Its IUPAC name is 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168601762
Molecular FormulaC10H8BrF6N5
Molecular Weight392.10 g/mol
Exact Mass390.99
IUPAC Name2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br
InChIInChI=1S/C10H8BrF6N5/c11-6-4(10(15,16)17)1-3(9(12,13)14)2-5(6)21-8(20)22-7(18)19/h1-2H,(H6,18,19,20,21,22)
InChIKeyNGVRVNSUEHJUCL-UHFFFAOYSA-N
XLogP2.71
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.10
LogP ≤ 52.71
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-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-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

2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605555
2-[4-bromo-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605723
1-(diaminomethylidene)-2-[5-methyl-2-(trifluoromethyl)phenyl]guanidine
CID 168602213
2-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168603393
2-bromo-3,5-bis(trifluoromethyl)benzamide
CID 134640617
1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine
CID 168602568
1-(diaminomethylidene)-2-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]guanidine
CID 168602079
2-[2-(4-chloropyrazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605207
1-(diaminomethylidene)-2-(2,4,5-trifluorophenyl)guanidine
CID 168600515
2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168605355
2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine
CID 168605685
1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine
CID 168604054

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine (CID 168601762) is 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1Br.
What is the InChIKey of 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is NGVRVNSUEHJUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF6N5/c11-6-4(10(15,16)17)1-3(9(12,13)14)2-5(6)21-8(20)22-7(18)19/h1-2H,(H6,18,19,20,21,22).
What are the key properties of 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 392.10 g/mol, XLogP of 2.71, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168601762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).