2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline

C12H9BrF3NO2S2 — CID 81176184

IUPAC2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)Cc1sccc1Br
InChIInChI=1S/C12H9BrF3NO2S2/c13-8-3-4-20-10(8)6-21(18,19)11-2-1-7(5-9(11)17)12(14,15)16/h1-5H,6,17H2
InChIKeyGZBSFKMOMDAWBO-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.09
Rot. Bonds3

About 2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline

2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline (PubChem CID 81176184) has the molecular formula C12H9BrF3NO2S2 and a molecular weight of 400.24 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline
PubChem CID81176184
Molecular FormulaC12H9BrF3NO2S2
Molecular Weight400.24 g/mol
Exact Mass398.92
IUPAC Name2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)Cc1sccc1Br
InChIInChI=1S/C12H9BrF3NO2S2/c13-8-3-4-20-10(8)6-21(18,19)11-2-1-7(5-9(11)17)12(14,15)16/h1-5H,6,17H2
InChIKeyGZBSFKMOMDAWBO-UHFFFAOYSA-N
XLogP4.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline (CID 81176184) is 2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)(=O)Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline?
The InChIKey is GZBSFKMOMDAWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2S2/c13-8-3-4-20-10(8)6-21(18,19)11-2-1-7(5-9(11)17)12(14,15)16/h1-5H,6,17H2.
What are the key properties of 2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline?
2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline has a molecular weight of 400.24 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81176184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).