6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione

C7H9F3N4O2 — CID 104854500

IUPAC6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCC(CC(F)(F)F)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H9F3N4O2/c1-3(2-7(8,9)10)11-4-5(15)12-6(16)14-13-4/h3H,2H2,1H3,(H,11,13)(H2,12,14,15,16)
InChIKeyGIRLOBWINIMOAH-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.21
Rot. Bonds3

About 6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione

6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 104854500) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID104854500
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCC(CC(F)(F)F)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H9F3N4O2/c1-3(2-7(8,9)10)11-4-5(15)12-6(16)14-13-4/h3H,2H2,1H3,(H,11,13)(H2,12,14,15,16)
InChIKeyGIRLOBWINIMOAH-UHFFFAOYSA-N
XLogP0.21
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione (CID 104854500) is 6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione is CC(CC(F)(F)F)Nc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is GIRLOBWINIMOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-3(2-7(8,9)10)11-4-5(15)12-6(16)14-13-4/h3H,2H2,1H3,(H,11,13)(H2,12,14,15,16).
What are the key properties of 6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione?
6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 238.17 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,4-trifluorobutan-2-ylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 104854500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).