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

C9H9BrF3NO2S — CID 81207171

IUPAC4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c10-6-1-2-7(14)8(5-6)17(15,16)4-3-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyLGPKLORHTWQIGG-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.76
Rot. Bonds3

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

4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline (PubChem CID 81207171) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline
PubChem CID81207171
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline
SMILESNc1ccc(Br)cc1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c10-6-1-2-7(14)8(5-6)17(15,16)4-3-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyLGPKLORHTWQIGG-UHFFFAOYSA-N
XLogP2.76
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.76
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 4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The IUPAC name of 4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline (CID 81207171) is 4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline.
What is the SMILES notation for 4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The canonical SMILES for 4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline is Nc1ccc(Br)cc1S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The InChIKey is LGPKLORHTWQIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c10-6-1-2-7(14)8(5-6)17(15,16)4-3-9(11,12)13/h1-2,5H,3-4,14H2.
What are the key properties of 4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline?
4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline has a molecular weight of 332.14 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,3,3-trifluoropropylsulfonyl)aniline is sourced from PubChem (CID 81207171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).