6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione

C6H2ClF6N3O2 — CID 151601436

IUPAC6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(C(F)(F)C(F)(F)C(F)(F)Cl)c(=O)[nH]1
InChIInChI=1S/C6H2ClF6N3O2/c7-6(12,13)5(10,11)4(8,9)1-2(17)14-3(18)16-15-1/h(H2,14,16,17,18)
InChIKeyQKOKAYVONPBOAL-UHFFFAOYSA-N
MW297.54 g/mol
LogP1.02
Rot. Bonds3

About 6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione

6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 151601436) has the molecular formula C6H2ClF6N3O2 and a molecular weight of 297.54 g/mol. Its IUPAC name is 6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione
PubChem CID151601436
Molecular FormulaC6H2ClF6N3O2
Molecular Weight297.54 g/mol
Exact Mass296.97
IUPAC Name6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(C(F)(F)C(F)(F)C(F)(F)Cl)c(=O)[nH]1
InChIInChI=1S/C6H2ClF6N3O2/c7-6(12,13)5(10,11)4(8,9)1-2(17)14-3(18)16-15-1/h(H2,14,16,17,18)
InChIKeyQKOKAYVONPBOAL-UHFFFAOYSA-N
XLogP1.02
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.54
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione (CID 151601436) is 6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(C(F)(F)C(F)(F)C(F)(F)Cl)c(=O)[nH]1.
What is the InChIKey of 6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is QKOKAYVONPBOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF6N3O2/c7-6(12,13)5(10,11)4(8,9)1-2(17)14-3(18)16-15-1/h(H2,14,16,17,18).
What are the key properties of 6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione?
6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 297.54 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 151601436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).