1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene

C7H3BrF3N3S — CID 151892372

IUPAC1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene
SMILES[N-]=[N+]=Nc1ccc(SC(F)(F)F)cc1Br
InChIInChI=1S/C7H3BrF3N3S/c8-5-3-4(15-7(9,10)11)1-2-6(5)13-14-12/h1-3H
InChIKeySQZQEFCQRQJCOO-UHFFFAOYSA-N
MW298.09 g/mol
LogP5.00
Rot. Bonds2

About 1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene

1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene (PubChem CID 151892372) has the molecular formula C7H3BrF3N3S and a molecular weight of 298.09 g/mol. Its IUPAC name is 1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene
PubChem CID151892372
Molecular FormulaC7H3BrF3N3S
Molecular Weight298.09 g/mol
Exact Mass296.92
IUPAC Name1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene
SMILES[N-]=[N+]=Nc1ccc(SC(F)(F)F)cc1Br
InChIInChI=1S/C7H3BrF3N3S/c8-5-3-4(15-7(9,10)11)1-2-6(5)13-14-12/h1-3H
InChIKeySQZQEFCQRQJCOO-UHFFFAOYSA-N
XLogP5.00
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.09
LogP ≤ 55.00
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-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene 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

1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene
CID 139371746
(4-azido-3-bromophenyl)methanol
CID 46929875
4-azido-3-bromobenzonitrile
CID 82802210
1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene
CID 169326408
1-azido-4-bromo-3-fluoro-2-(trifluoromethyl)benzene
CID 169326651
N-[2-bromo-4-(trifluoromethylsulfanyl)phenyl]formamide
CID 146509175
1-azido-4-bromo-2-(trifluoromethoxy)benzene
CID 150673449
1-azido-2-bromo-4-[(E)-2-(4-chlorophenyl)ethenyl]benzene
CID 11573556
1-azido-4-bromo-2,5-difluorobenzene
CID 90298794
3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol
CID 168596436
2-azido-1,3-dibromobenzene
CID 23583922
1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene;ethane
CID 143144581

Frequently Asked Questions

What is the IUPAC name of 1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene (CID 151892372) is 1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene is [N-]=[N+]=Nc1ccc(SC(F)(F)F)cc1Br.
What is the InChIKey of 1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is SQZQEFCQRQJCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3N3S/c8-5-3-4(15-7(9,10)11)1-2-6(5)13-14-12/h1-3H.
What are the key properties of 1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene?
1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 298.09 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-bromo-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 151892372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).