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

C14H12F3NO2S — CID 106584599

IUPAC2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline
SMILESNc1ccccc1CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)11-5-7-12(8-6-11)21(19,20)9-10-3-1-2-4-13(10)18/h1-8H,9,18H2
InChIKeyGUODADUGGHCSFE-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.26
Rot. Bonds3

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

2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline (PubChem CID 106584599) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline
PubChem CID106584599
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline
SMILESNc1ccccc1CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)11-5-7-12(8-6-11)21(19,20)9-10-3-1-2-4-13(10)18/h1-8H,9,18H2
InChIKeyGUODADUGGHCSFE-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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Related Compounds

2-[4-(trifluoromethyl)phenyl]sulfonylaniline
CID 71398620
2-[(2-methylphenyl)sulfonylmethyl]-4-(trifluoromethyl)aniline
CID 70344952
2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
CID 138699201
CID 87855006
CID 87855006
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 53381751
1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
1-fluoro-2-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 60777072
4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584831
3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584879
1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
CID 175018322
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367448

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline (CID 106584599) is 2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline is Nc1ccccc1CS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline?
The InChIKey is GUODADUGGHCSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c15-14(16,17)11-5-7-12(8-6-11)21(19,20)9-10-3-1-2-4-13(10)18/h1-8H,9,18H2.
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline?
2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]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-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]aniline is sourced from PubChem (CID 106584599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).