N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

C12H14F3N3O2S — CID 135436591

IUPACN-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCC(C)/N=C1\Nc2ccc(C(F)(F)F)cc2S(=O)(=O)N1
InChIInChI=1S/C12H14F3N3O2S/c1-3-7(2)16-11-17-9-5-4-8(12(13,14)15)6-10(9)21(19,20)18-11/h4-7H,3H2,1-2H3,(H2,16,17,18)
InChIKeySPOICDXSIBSZGJ-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.56
Rot. Bonds2

About N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135436591) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135436591
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC NameN-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCCC(C)/N=C1\Nc2ccc(C(F)(F)F)cc2S(=O)(=O)N1
InChIInChI=1S/C12H14F3N3O2S/c1-3-7(2)16-11-17-9-5-4-8(12(13,14)15)6-10(9)21(19,20)18-11/h4-7H,3H2,1-2H3,(H2,16,17,18)
InChIKeySPOICDXSIBSZGJ-UHFFFAOYSA-N
XLogP2.56
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135436591) is N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is CCC(C)/N=C1\Nc2ccc(C(F)(F)F)cc2S(=O)(=O)N1.
What is the InChIKey of N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is SPOICDXSIBSZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-3-7(2)16-11-17-9-5-4-8(12(13,14)15)6-10(9)21(19,20)18-11/h4-7H,3H2,1-2H3,(H2,16,17,18).
What are the key properties of N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 321.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1,1-dioxo-7-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135436591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).