3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H6F4N6O2 — CID 169344261

IUPAC3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc2c1OC(F)(F)C(F)(F)O2)c1nn[nH]n1
InChIInChI=1S/C12H6F4N6O2/c13-11(14)12(15,16)24-9-7(2-1-3-8(9)23-11)18-5-6(4-17)10-19-21-22-20-10/h1-3,5,18H,(H,19,20,21,22)
InChIKeyISZQHZHJXVVFLD-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.13
Rot. Bonds3

About 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344261) has the molecular formula C12H6F4N6O2 and a molecular weight of 342.21 g/mol. Its IUPAC name is 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344261
Molecular FormulaC12H6F4N6O2
Molecular Weight342.21 g/mol
Exact Mass342.05
IUPAC Name3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc2c1OC(F)(F)C(F)(F)O2)c1nn[nH]n1
InChIInChI=1S/C12H6F4N6O2/c13-11(14)12(15,16)24-9-7(2-1-3-8(9)23-11)18-5-6(4-17)10-19-21-22-20-10/h1-3,5,18H,(H,19,20,21,22)
InChIKeyISZQHZHJXVVFLD-UHFFFAOYSA-N
XLogP2.13
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344261) is 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cccc2c1OC(F)(F)C(F)(F)O2)c1nn[nH]n1.
What is the InChIKey of 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ISZQHZHJXVVFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N6O2/c13-11(14)12(15,16)24-9-7(2-1-3-8(9)23-11)18-5-6(4-17)10-19-21-22-20-10/h1-3,5,18H,(H,19,20,21,22).
What are the key properties of 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 342.21 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).