2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine

C8H7BrF3N3S — CID 54134093

IUPAC2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine
SMILESNC(N)=Nc1cccc(SC(F)(F)F)c1Br
InChIInChI=1S/C8H7BrF3N3S/c9-6-4(15-7(13)14)2-1-3-5(6)16-8(10,11)12/h1-3H,(H4,13,14,15)
InChIKeyNWLAJFCPDJOCRO-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.97
Rot. Bonds2

About 2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine

2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine (PubChem CID 54134093) has the molecular formula C8H7BrF3N3S and a molecular weight of 314.13 g/mol. Its IUPAC name is 2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine
PubChem CID54134093
Molecular FormulaC8H7BrF3N3S
Molecular Weight314.13 g/mol
Exact Mass312.95
IUPAC Name2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine
SMILESNC(N)=Nc1cccc(SC(F)(F)F)c1Br
InChIInChI=1S/C8H7BrF3N3S/c9-6-4(15-7(13)14)2-1-3-5(6)16-8(10,11)12/h1-3H,(H4,13,14,15)
InChIKeyNWLAJFCPDJOCRO-UHFFFAOYSA-N
XLogP2.97
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-bromo-3-(trifluoromethylsulfanyl)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 2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine?
The IUPAC name of 2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine (CID 54134093) is 2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine.
What is the SMILES notation for 2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine?
The canonical SMILES for 2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine is NC(N)=Nc1cccc(SC(F)(F)F)c1Br.
What is the InChIKey of 2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine?
The InChIKey is NWLAJFCPDJOCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N3S/c9-6-4(15-7(13)14)2-1-3-5(6)16-8(10,11)12/h1-3H,(H4,13,14,15).
What are the key properties of 2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine?
2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine has a molecular weight of 314.13 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-(trifluoromethylsulfanyl)phenyl]guanidine is sourced from PubChem (CID 54134093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).