ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate

C15H12F7NO2S — CID 102037575

IUPACethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate
SMILESCCOC(=O)CC1SC(C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc21
InChIInChI=1S/C15H12F7NO2S/c1-2-25-11(24)7-10-8-5-3-4-6-9(8)23-12(26-10)13(16,17)14(18,19)15(20,21)22/h3-6,10H,2,7H2,1H3
InChIKeyCCCFQUAGPFYJHB-UHFFFAOYSA-N
MW403.32 g/mol
LogP5.29
Rot. Bonds5

About ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate

ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate (PubChem CID 102037575) has the molecular formula C15H12F7NO2S and a molecular weight of 403.32 g/mol. Its IUPAC name is ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate
PubChem CID102037575
Molecular FormulaC15H12F7NO2S
Molecular Weight403.32 g/mol
Exact Mass403.05
IUPAC Nameethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate
SMILESCCOC(=O)CC1SC(C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc21
InChIInChI=1S/C15H12F7NO2S/c1-2-25-11(24)7-10-8-5-3-4-6-9(8)23-12(26-10)13(16,17)14(18,19)15(20,21)22/h3-6,10H,2,7H2,1H3
InChIKeyCCCFQUAGPFYJHB-UHFFFAOYSA-N
XLogP5.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate (CID 102037575) is ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate is CCOC(=O)CC1SC(C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc21.
What is the InChIKey of ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate?
The InChIKey is CCCFQUAGPFYJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F7NO2S/c1-2-25-11(24)7-10-8-5-3-4-6-9(8)23-12(26-10)13(16,17)14(18,19)15(20,21)22/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate?
ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate has a molecular weight of 403.32 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate is sourced from PubChem (CID 102037575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).