3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

C12H11F3N2O2S — CID 164679582

IUPAC3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)N=C2C(CC(F)(F)F)CCN2c2ccccc21
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)7-8-5-6-17-9-3-1-2-4-10(9)20(18,19)16-11(8)17/h1-4,8H,5-7H2
InChIKeyVBPWBUFSCJMZBH-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.57
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (PubChem CID 164679582) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
PubChem CID164679582
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)N=C2C(CC(F)(F)F)CCN2c2ccccc21
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)7-8-5-6-17-9-3-1-2-4-10(9)20(18,19)16-11(8)17/h1-4,8H,5-7H2
InChIKeyVBPWBUFSCJMZBH-UHFFFAOYSA-N
XLogP2.57
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,2,2-trifluoro-1-(methylanilino)ethylidene]benzenesulfonamide
CID 11841933
7-fluoro-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 2345188
4-[(3-Fluorophenyl)methyl]-3-methyl-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 4275514
3-Fluoro-8,9,10,11-tetrahydro-7h-azepino[2,1-c][1,2,4]-benzothiadiazine 5,5-dioxide
CID 11334672
3-(2-methylpropyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53239267
7-fluoro-3-(2-methylpropyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53239268
3-Methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 164678389
2'-(Trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide
CID 164678673
2'-(Trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide
CID 164679583
2,3-Dihydro-1h-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 129797110
N''-besyl-2,2,2-trifluoro-N-methyl-N-phenyl-acetamidine
CID 6998060
7-Fluoro-4-(2-fluoroethyl)-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 45103509

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (CID 164679582) is 3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is O=S1(=O)N=C2C(CC(F)(F)F)CCN2c2ccccc21.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The InChIKey is VBPWBUFSCJMZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c13-12(14,15)7-8-5-6-17-9-3-1-2-4-10(9)20(18,19)16-11(8)17/h1-4,8H,5-7H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide has a molecular weight of 304.29 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is sourced from PubChem (CID 164679582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).