3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline

C8H7BrF3NO2S — CID 82833741

IUPAC3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C8H7BrF3NO2S/c9-6-3-5(13)1-2-7(6)16(14,15)4-8(10,11)12/h1-3H,4,13H2
InChIKeyFOWXPEXSRBRWPQ-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.37
Rot. Bonds2

About 3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline

3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline (PubChem CID 82833741) has the molecular formula C8H7BrF3NO2S and a molecular weight of 318.11 g/mol. Its IUPAC name is 3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline
PubChem CID82833741
Molecular FormulaC8H7BrF3NO2S
Molecular Weight318.11 g/mol
Exact Mass316.93
IUPAC Name3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C8H7BrF3NO2S/c9-6-3-5(13)1-2-7(6)16(14,15)4-8(10,11)12/h1-3H,4,13H2
InChIKeyFOWXPEXSRBRWPQ-UHFFFAOYSA-N
XLogP2.37
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.37
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 3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline?
The IUPAC name of 3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline (CID 82833741) is 3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline.
What is the SMILES notation for 3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline?
The canonical SMILES for 3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline?
The InChIKey is FOWXPEXSRBRWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2S/c9-6-3-5(13)1-2-7(6)16(14,15)4-8(10,11)12/h1-3H,4,13H2.
What are the key properties of 3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline?
3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline has a molecular weight of 318.11 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,2,2-trifluoroethylsulfonyl)aniline is sourced from PubChem (CID 82833741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).