2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline

C14H12F3NO2S — CID 16754337

IUPAC2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2N)cc1
InChIInChI=1S/C14H12F3NO2S/c1-21(19,20)11-5-2-9(3-6-11)12-7-4-10(8-13(12)18)14(15,16)17/h2-8H,18H2,1H3
InChIKeyATSGVPVUKPFMGB-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.36
Rot. Bonds2

About 2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline

2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline (PubChem CID 16754337) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
PubChem CID16754337
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2N)cc1
InChIInChI=1S/C14H12F3NO2S/c1-21(19,20)11-5-2-9(3-6-11)12-7-4-10(8-13(12)18)14(15,16)17/h2-8H,18H2,1H3
InChIKeyATSGVPVUKPFMGB-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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

1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene
CID 16754543
2-(4-fluorophenyl)-5-methylsulfonylaniline
CID 175686631
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
CID 16753959
1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene
CID 16754440
2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene
CID 16754445
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)aniline
CID 171391113
3-fluoro-2-methyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 171906268
1-[3-fluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370279
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
3-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyran-2-one
CID 139982938
1-[4-fluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917511
1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917692

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline (CID 16754337) is 2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline is CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2N)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline?
The InChIKey is ATSGVPVUKPFMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-21(19,20)11-5-2-9(3-6-11)12-7-4-10(8-13(12)18)14(15,16)17/h2-8H,18H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline?
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline has a molecular weight of 315.32 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 16754337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).