[2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene

C11H9ClF6N2S — CID 91500019

IUPAC[2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene
SMILESCc1cc(Cl)c(/N=N/CC(F)(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C11H9ClF6N2S/c1-6-2-7(12)8(20-19-4-10(13,14)15)3-9(6)21-5-11(16,17)18/h2-3H,4-5H2,1H3/b20-19+
InChIKeyLNPBSKYQMUIUTK-FMQUCBEESA-N
MW350.72 g/mol
LogP5.95
Rot. Bonds4

About [2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene

[2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene (PubChem CID 91500019) has the molecular formula C11H9ClF6N2S and a molecular weight of 350.72 g/mol. Its IUPAC name is [2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene.

Molecular Properties

Compound Name[2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene
PubChem CID91500019
Molecular FormulaC11H9ClF6N2S
Molecular Weight350.72 g/mol
Exact Mass350.01
IUPAC Name[2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene
SMILESCc1cc(Cl)c(/N=N/CC(F)(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C11H9ClF6N2S/c1-6-2-7(12)8(20-19-4-10(13,14)15)3-9(6)21-5-11(16,17)18/h2-3H,4-5H2,1H3/b20-19+
InChIKeyLNPBSKYQMUIUTK-FMQUCBEESA-N
XLogP5.95
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.72
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene 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-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene?
The IUPAC name of [2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene (CID 91500019) is [2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene.
What is the SMILES notation for [2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene?
The canonical SMILES for [2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene is Cc1cc(Cl)c(/N=N/CC(F)(F)F)cc1SCC(F)(F)F.
What is the InChIKey of [2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene?
The InChIKey is LNPBSKYQMUIUTK-FMQUCBEESA-N. The full InChI is InChI=1S/C11H9ClF6N2S/c1-6-2-7(12)8(20-19-4-10(13,14)15)3-9(6)21-5-11(16,17)18/h2-3H,4-5H2,1H3/b20-19+.
What are the key properties of [2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene?
[2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene has a molecular weight of 350.72 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene is sourced from PubChem (CID 91500019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).