2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline

C15H14F3NO2S — CID 70344952

IUPAC2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline
SMILESCc1ccccc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C15H14F3NO2S/c1-10-4-2-3-5-14(10)22(20,21)9-11-8-12(15(16,17)18)6-7-13(11)19/h2-8H,9,19H2,1H3
InChIKeyRSXSGNURDHZURV-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.57
Rot. Bonds3

About 2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline

2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline (PubChem CID 70344952) has the molecular formula C15H14F3NO2S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline
PubChem CID70344952
Molecular FormulaC15H14F3NO2S
Molecular Weight329.34 g/mol
Exact Mass329.07
IUPAC Name2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline
SMILESCc1ccccc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C15H14F3NO2S/c1-10-4-2-3-5-14(10)22(20,21)9-11-8-12(15(16,17)18)6-7-13(11)19/h2-8H,9,19H2,1H3
InChIKeyRSXSGNURDHZURV-UHFFFAOYSA-N
XLogP3.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.57
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-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline (CID 70344952) is 2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline is Cc1ccccc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline?
The InChIKey is RSXSGNURDHZURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2S/c1-10-4-2-3-5-14(10)22(20,21)9-11-8-12(15(16,17)18)6-7-13(11)19/h2-8H,9,19H2,1H3.
What are the key properties of 2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline?
2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline has a molecular weight of 329.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 70344952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).