2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline

C12H13BrF3NO2S — CID 115511804

IUPAC2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline
SMILESO=S1(=O)CCCC1CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NO2S/c13-10-6-8(12(14,15)16)3-4-11(10)17-7-9-2-1-5-20(9,18)19/h3-4,6,9,17H,1-2,5,7H2
InChIKeyAWUXIZPIYYKGKZ-UHFFFAOYSA-N
MW372.21 g/mol
LogP3.46
Rot. Bonds3

About 2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline

2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 115511804) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is 2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline
PubChem CID115511804
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC Name2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline
SMILESO=S1(=O)CCCC1CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NO2S/c13-10-6-8(12(14,15)16)3-4-11(10)17-7-9-2-1-5-20(9,18)19/h3-4,6,9,17H,1-2,5,7H2
InChIKeyAWUXIZPIYYKGKZ-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 2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline (CID 115511804) is 2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline is O=S1(=O)CCCC1CNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is AWUXIZPIYYKGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c13-10-6-8(12(14,15)16)3-4-11(10)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 2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(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 2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).