3-fluoro-4-(trifluoromethylsulfonyl)aniline

C7H5F4NO2S — CID 81192069

IUPAC3-fluoro-4-(trifluoromethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)C(F)(F)F)c(F)c1
InChIInChI=1S/C7H5F4NO2S/c8-5-3-4(12)1-2-6(5)15(13,14)7(9,10)11/h1-3H,12H2
InChIKeyPIWSJDRKNVKRFN-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.70
Rot. Bonds1

About 3-fluoro-4-(trifluoromethylsulfonyl)aniline

3-fluoro-4-(trifluoromethylsulfonyl)aniline (PubChem CID 81192069) has the molecular formula C7H5F4NO2S and a molecular weight of 243.18 g/mol. Its IUPAC name is 3-fluoro-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(trifluoromethylsulfonyl)aniline
PubChem CID81192069
Molecular FormulaC7H5F4NO2S
Molecular Weight243.18 g/mol
Exact Mass243.00
IUPAC Name3-fluoro-4-(trifluoromethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)C(F)(F)F)c(F)c1
InChIInChI=1S/C7H5F4NO2S/c8-5-3-4(12)1-2-6(5)15(13,14)7(9,10)11/h1-3H,12H2
InChIKeyPIWSJDRKNVKRFN-UHFFFAOYSA-N
XLogP1.70
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-fluorobenzenesulfonyl fluoride
CID 122164176
4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene
CID 86725083
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzenesulfonamide
CID 107843632
2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine
CID 177446301
4-amino-2-fluoro-N-(4-hydroxyphenyl)-N-methylbenzenesulfonamide
CID 107733356
1-fluoro-2-(trifluoromethylsulfonyl)benzene;ruthenium
CID 159777789
4-amino-2-(trifluoromethyl)benzenesulfonamide
CID 10610060
4-amino-2-fluoro-N',N'-dimethylbenzenesulfonohydrazide
CID 83012823
4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62525141
4-butan-2-ylsulfonyl-3-fluoroaniline
CID 81191829
4-amino-2-fluoro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102903343
4-amino-N-(2-cyclopropyl-2-hydroxyethyl)-2-fluorobenzenesulfonamide
CID 63294173

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 3-fluoro-4-(trifluoromethylsulfonyl)aniline (CID 81192069) is 3-fluoro-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 3-fluoro-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 3-fluoro-4-(trifluoromethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is PIWSJDRKNVKRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F4NO2S/c8-5-3-4(12)1-2-6(5)15(13,14)7(9,10)11/h1-3H,12H2.
What are the key properties of 3-fluoro-4-(trifluoromethylsulfonyl)aniline?
3-fluoro-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 243.18 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 81192069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).