2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione

C10H5F4N3O2 — CID 12569272

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(F)c(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C10H5F4N3O2/c11-7-2-1-5(3-6(7)10(12,13)14)17-9(19)16-8(18)4-15-17/h1-4H,(H,16,18,19)
InChIKeyDSQFSJLZYZNHAA-UHFFFAOYSA-N
MW275.16 g/mol
LogP1.08
Rot. Bonds1

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione

2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 12569272) has the molecular formula C10H5F4N3O2 and a molecular weight of 275.16 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
PubChem CID12569272
Molecular FormulaC10H5F4N3O2
Molecular Weight275.16 g/mol
Exact Mass275.03
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(F)c(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C10H5F4N3O2/c11-7-2-1-5(3-6(7)10(12,13)14)17-9(19)16-8(18)4-15-17/h1-4H,(H,16,18,19)
InChIKeyDSQFSJLZYZNHAA-UHFFFAOYSA-N
XLogP1.08
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione (CID 12569272) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2ccc(F)c(C(F)(F)F)c2)c(=O)[nH]1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is DSQFSJLZYZNHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F4N3O2/c11-7-2-1-5(3-6(7)10(12,13)14)17-9(19)16-8(18)4-15-17/h1-4H,(H,16,18,19).
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 275.16 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12569272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).