6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione

C13H18F6N4O3 — CID 59298840

IUPAC6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(NCCO)nn(CCCC(F)(F)F)c(=O)n1CCCC(F)(F)F
InChIInChI=1S/C13H18F6N4O3/c14-12(15,16)3-1-6-22-10(25)9(20-5-8-24)21-23(11(22)26)7-2-4-13(17,18)19/h24H,1-8H2,(H,20,21)
InChIKeyATAFLGNYHYZNRF-UHFFFAOYSA-N
MW392.30 g/mol
LogP1.49
Rot. Bonds9

About 6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione

6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione (PubChem CID 59298840) has the molecular formula C13H18F6N4O3 and a molecular weight of 392.30 g/mol. Its IUPAC name is 6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
PubChem CID59298840
Molecular FormulaC13H18F6N4O3
Molecular Weight392.30 g/mol
Exact Mass392.13
IUPAC Name6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(NCCO)nn(CCCC(F)(F)F)c(=O)n1CCCC(F)(F)F
InChIInChI=1S/C13H18F6N4O3/c14-12(15,16)3-1-6-22-10(25)9(20-5-8-24)21-23(11(22)26)7-2-4-13(17,18)19/h24H,1-8H2,(H,20,21)
InChIKeyATAFLGNYHYZNRF-UHFFFAOYSA-N
XLogP1.49
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione (CID 59298840) is 6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione is O=c1c(NCCO)nn(CCCC(F)(F)F)c(=O)n1CCCC(F)(F)F.
What is the InChIKey of 6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The InChIKey is ATAFLGNYHYZNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N4O3/c14-12(15,16)3-1-6-22-10(25)9(20-5-8-24)21-23(11(22)26)7-2-4-13(17,18)19/h24H,1-8H2,(H,20,21).
What are the key properties of 6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione has a molecular weight of 392.30 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylamino)-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 59298840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).