2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline

C14H12F3NO2S — CID 2768165

IUPAC2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline
SMILESCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2N)cc1
InChIInChI=1S/C14H12F3NO2S/c1-9-2-5-11(6-3-9)21(19,20)13-7-4-10(8-12(13)18)14(15,16)17/h2-8H,18H2,1H3
InChIKeyOQJQCVLINMOJDU-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.43
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline

2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline (PubChem CID 2768165) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline
PubChem CID2768165
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline
SMILESCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2N)cc1
InChIInChI=1S/C14H12F3NO2S/c1-9-2-5-11(6-3-9)21(19,20)13-7-4-10(8-12(13)18)14(15,16)17/h2-8H,18H2,1H3
InChIKeyOQJQCVLINMOJDU-UHFFFAOYSA-N
XLogP3.43
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline (CID 2768165) is 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline is Cc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2N)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline?
The InChIKey is OQJQCVLINMOJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-9-2-5-11(6-3-9)21(19,20)13-7-4-10(8-12(13)18)14(15,16)17/h2-8H,18H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline?
2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline has a molecular weight of 315.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 2768165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).