5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C13H11F5N2O3 — CID 3239347

IUPAC5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)C1C(c2ccc(F)c(F)c2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C13H11F5N2O3/c1-5(21)9-10(6-2-3-7(14)8(15)4-6)19-11(22)20-12(9,23)13(16,17)18/h2-4,9-10,23H,1H3,(H2,19,20,22)
InChIKeyAOKAHANRACBORW-UHFFFAOYSA-N
MW338.23 g/mol
LogP1.77
Rot. Bonds2

About 5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3239347) has the molecular formula C13H11F5N2O3 and a molecular weight of 338.23 g/mol. Its IUPAC name is 5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3239347
Molecular FormulaC13H11F5N2O3
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)C1C(c2ccc(F)c(F)c2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C13H11F5N2O3/c1-5(21)9-10(6-2-3-7(14)8(15)4-6)19-11(22)20-12(9,23)13(16,17)18/h2-4,9-10,23H,1H3,(H2,19,20,22)
InChIKeyAOKAHANRACBORW-UHFFFAOYSA-N
XLogP1.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3239347) is 5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)C1C(c2ccc(F)c(F)c2)NC(=O)NC1(O)C(F)(F)F.
What is the InChIKey of 5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is AOKAHANRACBORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N2O3/c1-5(21)9-10(6-2-3-7(14)8(15)4-6)19-11(22)20-12(9,23)13(16,17)18/h2-4,9-10,23H,1H3,(H2,19,20,22).
What are the key properties of 5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 338.23 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-(3,4-difluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3239347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).