1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione

C12H11F3N2O2 — CID 79777682

IUPAC1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
SMILESCc1ccc(N2CCC(=O)NC2=O)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-7-2-3-8(6-9(7)12(13,14)15)17-5-4-10(18)16-11(17)19/h2-3,6H,4-5H2,1H3,(H,16,18,19)
InChIKeyJLUORRBTKXSVPT-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.46
Rot. Bonds1

About 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione

1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione (PubChem CID 79777682) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
PubChem CID79777682
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
SMILESCc1ccc(N2CCC(=O)NC2=O)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-7-2-3-8(6-9(7)12(13,14)15)17-5-4-10(18)16-11(17)19/h2-3,6H,4-5H2,1H3,(H,16,18,19)
InChIKeyJLUORRBTKXSVPT-UHFFFAOYSA-N
XLogP2.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione (CID 79777682) is 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione is Cc1ccc(N2CCC(=O)NC2=O)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is JLUORRBTKXSVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7-2-3-8(6-9(7)12(13,14)15)17-5-4-10(18)16-11(17)19/h2-3,6H,4-5H2,1H3,(H,16,18,19).
What are the key properties of 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione?
1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 272.23 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 79777682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).