4-(benzenesulfonyl)-2-(trifluoromethyl)aniline

C13H10F3NO2S — CID 121234890

IUPAC4-(benzenesulfonyl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(S(=O)(=O)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)11-8-10(6-7-12(11)17)20(18,19)9-4-2-1-3-5-9/h1-8H,17H2
InChIKeyTZIHQIFFEFWOIR-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.12
Rot. Bonds2

About 4-(benzenesulfonyl)-2-(trifluoromethyl)aniline

4-(benzenesulfonyl)-2-(trifluoromethyl)aniline (PubChem CID 121234890) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-(trifluoromethyl)aniline
PubChem CID121234890
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name4-(benzenesulfonyl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(S(=O)(=O)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)11-8-10(6-7-12(11)17)20(18,19)9-4-2-1-3-5-9/h1-8H,17H2
InChIKeyTZIHQIFFEFWOIR-UHFFFAOYSA-N
XLogP3.12
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.12
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-[4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)aniline
CID 148946042
5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonyl chloride
CID 25189329
5-(3-chlorophenyl)sulfonyl-2-(trifluoromethyl)aniline
CID 57430816
4-amino-N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 170459200
4-[2-[ethyl(2-phenylethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline
CID 57113925
1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene
CID 175050913
4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-phenyl-1H-indole-3-sulfonic acid
CID 57182900
5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline
CID 57430824
4-amino-N-ethyl-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 170459204
4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide
CID 54517777
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)aniline
CID 171391113
4-[2-[ethyl(2-methoxyethyl)amino]phenyl]sulfonyl-2-(trifluoromethyl)aniline
CID 57251949

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(benzenesulfonyl)-2-(trifluoromethyl)aniline (CID 121234890) is 4-(benzenesulfonyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(benzenesulfonyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(benzenesulfonyl)-2-(trifluoromethyl)aniline is Nc1ccc(S(=O)(=O)c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 4-(benzenesulfonyl)-2-(trifluoromethyl)aniline?
The InChIKey is TZIHQIFFEFWOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-13(15,16)11-8-10(6-7-12(11)17)20(18,19)9-4-2-1-3-5-9/h1-8H,17H2.
What are the key properties of 4-(benzenesulfonyl)-2-(trifluoromethyl)aniline?
4-(benzenesulfonyl)-2-(trifluoromethyl)aniline has a molecular weight of 301.29 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 121234890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).