5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline

C12H13BrF3NO2S — CID 107286445

IUPAC5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline
SMILESO=S1(=O)CCCC1CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2S/c13-8-3-4-10(12(14,15)16)11(6-8)17-7-9-2-1-5-20(9,18)19/h3-4,6,9,17H,1-2,5,7H2
InChIKeyHXASBPNCPURBNV-UHFFFAOYSA-N
MW372.21 g/mol
LogP3.46
Rot. Bonds3

About 5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline

5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 107286445) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is 5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID107286445
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC Name5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline
SMILESO=S1(=O)CCCC1CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2S/c13-8-3-4-10(12(14,15)16)11(6-8)17-7-9-2-1-5-20(9,18)19/h3-4,6,9,17H,1-2,5,7H2
InChIKeyHXASBPNCPURBNV-UHFFFAOYSA-N
XLogP3.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline (CID 107286445) is 5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline is O=S1(=O)CCCC1CNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is HXASBPNCPURBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c13-8-3-4-10(12(14,15)16)11(6-8)17-7-9-2-1-5-20(9,18)19/h3-4,6,9,17H,1-2,5,7H2.
What are the key properties of 5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline?
5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 372.21 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107286445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).