2-benzylsulfonyl-5-(trifluoromethyl)aniline

C14H12F3NO2S — CID 12618237

IUPAC2-benzylsulfonyl-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)11-6-7-13(12(18)8-11)21(19,20)9-10-4-2-1-3-5-10/h1-8H,9,18H2
InChIKeyNWTNDIIHELSHPE-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.26
Rot. Bonds3

About 2-benzylsulfonyl-5-(trifluoromethyl)aniline

2-benzylsulfonyl-5-(trifluoromethyl)aniline (PubChem CID 12618237) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-benzylsulfonyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-benzylsulfonyl-5-(trifluoromethyl)aniline
PubChem CID12618237
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name2-benzylsulfonyl-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)11-6-7-13(12(18)8-11)21(19,20)9-10-4-2-1-3-5-10/h1-8H,9,18H2
InChIKeyNWTNDIIHELSHPE-UHFFFAOYSA-N
XLogP3.26
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.26
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-benzylsulfonyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-benzylsulfonyl-5-(trifluoromethyl)aniline (CID 12618237) is 2-benzylsulfonyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-benzylsulfonyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-benzylsulfonyl-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfonyl-5-(trifluoromethyl)aniline?
The InChIKey is NWTNDIIHELSHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c15-14(16,17)11-6-7-13(12(18)8-11)21(19,20)9-10-4-2-1-3-5-10/h1-8H,9,18H2.
What are the key properties of 2-benzylsulfonyl-5-(trifluoromethyl)aniline?
2-benzylsulfonyl-5-(trifluoromethyl)aniline has a molecular weight of 315.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 12618237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).