1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene

C9H8F3N3S — CID 22464487

IUPAC1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene
SMILES[N-]=[N+]=NCc1ccccc1SCC(F)(F)F
InChIInChI=1S/C9H8F3N3S/c10-9(11,12)6-16-8-4-2-1-3-7(8)5-14-15-13/h1-4H,5-6H2
InChIKeyJBOAIXWNGCVMFQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP4.15
Rot. Bonds4

About 1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene

1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 22464487) has the molecular formula C9H8F3N3S and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID22464487
Molecular FormulaC9H8F3N3S
Molecular Weight247.25 g/mol
Exact Mass247.04
IUPAC Name1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene
SMILES[N-]=[N+]=NCc1ccccc1SCC(F)(F)F
InChIInChI=1S/C9H8F3N3S/c10-9(11,12)6-16-8-4-2-1-3-7(8)5-14-15-13/h1-4H,5-6H2
InChIKeyJBOAIXWNGCVMFQ-UHFFFAOYSA-N
XLogP4.15
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene 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-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene (CID 22464487) is 1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene is [N-]=[N+]=NCc1ccccc1SCC(F)(F)F.
What is the InChIKey of 1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is JBOAIXWNGCVMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3S/c10-9(11,12)6-16-8-4-2-1-3-7(8)5-14-15-13/h1-4H,5-6H2.
What are the key properties of 1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene?
1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 247.25 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 22464487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).