N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine

C11H10BrF3N2O2S — CID 107490216

IUPACN-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(N(CCBr)CC(F)(F)F)c2ccccc21
InChIInChI=1S/C11H10BrF3N2O2S/c12-5-6-17(7-11(13,14)15)10-8-3-1-2-4-9(8)20(18,19)16-10/h1-4H,5-7H2
InChIKeyNMLPLBGLGPFRNM-UHFFFAOYSA-N
MW371.18 g/mol
LogP2.39
Rot. Bonds3

About N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine

N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine (PubChem CID 107490216) has the molecular formula C11H10BrF3N2O2S and a molecular weight of 371.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine
PubChem CID107490216
Molecular FormulaC11H10BrF3N2O2S
Molecular Weight371.18 g/mol
Exact Mass369.96
IUPAC NameN-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(N(CCBr)CC(F)(F)F)c2ccccc21
InChIInChI=1S/C11H10BrF3N2O2S/c12-5-6-17(7-11(13,14)15)10-8-3-1-2-4-9(8)20(18,19)16-10/h1-4H,5-7H2
InChIKeyNMLPLBGLGPFRNM-UHFFFAOYSA-N
XLogP2.39
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid
CID 63646450
N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-ethylpropane-1,3-diamine
CID 60870048
3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
CID 3141847
sodium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23675258
3-bromo-N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 107490411
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N,N-diethylacetamide
CID 51160041
carbon monoxide;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis(ruthenium(1+))
CID 11585754
5-bromo-N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 107490318
3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide
CID 56946145
N-[3-(aminomethyl)phenyl]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
CID 62970992
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 107490223
1,1-dioxo-N-propyl-N-pyrrolidin-3-yl-1,2-benzothiazol-3-amine
CID 63304311

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine?
The IUPAC name of N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine (CID 107490216) is N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine is O=S1(=O)N=C(N(CCBr)CC(F)(F)F)c2ccccc21.
What is the InChIKey of N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine?
The InChIKey is NMLPLBGLGPFRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O2S/c12-5-6-17(7-11(13,14)15)10-8-3-1-2-4-9(8)20(18,19)16-10/h1-4H,5-7H2.
What are the key properties of N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine?
N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine has a molecular weight of 371.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 107490216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).