1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene

C7H3F4NO2S — CID 14439302

IUPAC1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(F)c(SC(F)(F)F)c1
InChIInChI=1S/C7H3F4NO2S/c8-5-2-1-4(12(13)14)3-6(5)15-7(9,10)11/h1-3H
InChIKeyCAKWJBKQZUOMMF-UHFFFAOYSA-N
MW241.17 g/mol
LogP3.35
Rot. Bonds2

About 1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene

1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene (PubChem CID 14439302) has the molecular formula C7H3F4NO2S and a molecular weight of 241.17 g/mol. Its IUPAC name is 1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene
PubChem CID14439302
Molecular FormulaC7H3F4NO2S
Molecular Weight241.17 g/mol
Exact Mass240.98
IUPAC Name1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(F)c(SC(F)(F)F)c1
InChIInChI=1S/C7H3F4NO2S/c8-5-2-1-4(12(13)14)3-6(5)15-7(9,10)11/h1-3H
InChIKeyCAKWJBKQZUOMMF-UHFFFAOYSA-N
XLogP3.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-fluoro-4-nitro-2-(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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene (CID 14439302) is 1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene is O=[N+]([O-])c1ccc(F)c(SC(F)(F)F)c1.
What is the InChIKey of 1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is CAKWJBKQZUOMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F4NO2S/c8-5-2-1-4(12(13)14)3-6(5)15-7(9,10)11/h1-3H.
What are the key properties of 1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene?
1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 241.17 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 14439302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).