2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione

C16H8Cl2F3N3O3 — CID 167252420

IUPAC2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(Cc2c(Cl)cc(Oc3cc(F)c(F)c(F)c3)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C16H8Cl2F3N3O3/c17-10-1-7(27-8-3-12(19)15(21)13(20)4-8)2-11(18)9(10)6-24-16(26)23-14(25)5-22-24/h1-5H,6H2,(H,23,25,26)
InChIKeyUIBXOGUZACHFEI-UHFFFAOYSA-N
MW418.16 g/mol
LogP3.50
Rot. Bonds4

About 2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione

2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione (PubChem CID 167252420) has the molecular formula C16H8Cl2F3N3O3 and a molecular weight of 418.16 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
PubChem CID167252420
Molecular FormulaC16H8Cl2F3N3O3
Molecular Weight418.16 g/mol
Exact Mass416.99
IUPAC Name2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(Cc2c(Cl)cc(Oc3cc(F)c(F)c(F)c3)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C16H8Cl2F3N3O3/c17-10-1-7(27-8-3-12(19)15(21)13(20)4-8)2-11(18)9(10)6-24-16(26)23-14(25)5-22-24/h1-5H,6H2,(H,23,25,26)
InChIKeyUIBXOGUZACHFEI-UHFFFAOYSA-N
XLogP3.50
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.16
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione (CID 167252420) is 2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione is O=c1cnn(Cc2c(Cl)cc(Oc3cc(F)c(F)c(F)c3)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is UIBXOGUZACHFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F3N3O3/c17-10-1-7(27-8-3-12(19)15(21)13(20)4-8)2-11(18)9(10)6-24-16(26)23-14(25)5-22-24/h1-5H,6H2,(H,23,25,26).
What are the key properties of 2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 418.16 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 167252420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).