5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline

C12H13BrF3NO2S — CID 107286019

IUPAC5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline
SMILESO=S1(=O)CCC(CNc2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C12H13BrF3NO2S/c13-9-1-2-10(12(14,15)16)11(5-9)17-6-8-3-4-20(18,19)7-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeyHHCRGFGTCBHENT-UHFFFAOYSA-N
MW372.21 g/mol
LogP3.31
Rot. Bonds3

About 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline

5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 107286019) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID107286019
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC Name5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline
SMILESO=S1(=O)CCC(CNc2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C12H13BrF3NO2S/c13-9-1-2-10(12(14,15)16)11(5-9)17-6-8-3-4-20(18,19)7-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeyHHCRGFGTCBHENT-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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-3-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline (CID 107286019) is 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline is O=S1(=O)CCC(CNc2cc(Br)ccc2C(F)(F)F)C1.
What is the InChIKey of 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is HHCRGFGTCBHENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c13-9-1-2-10(12(14,15)16)11(5-9)17-6-8-3-4-20(18,19)7-8/h1-2,5,8,17H,3-4,6-7H2.
What are the key properties of 5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline?
5-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 372.21 g/mol, XLogP of 3.31, 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-3-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107286019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).