3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione

C12H11F3N2O2 — CID 13313792

IUPAC3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione
SMILESO=C1NCC(C(F)(F)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)9-6-16-11(19)17(10(9)18)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19)
InChIKeyPBJJVPZCEAMIIG-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.92
Rot. Bonds2

About 3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione

3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione (PubChem CID 13313792) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione
PubChem CID13313792
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione
SMILESO=C1NCC(C(F)(F)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)9-6-16-11(19)17(10(9)18)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19)
InChIKeyPBJJVPZCEAMIIG-UHFFFAOYSA-N
XLogP1.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione (CID 13313792) is 3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione is O=C1NCC(C(F)(F)F)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione?
The InChIKey is PBJJVPZCEAMIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c13-12(14,15)9-6-16-11(19)17(10(9)18)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19).
What are the key properties of 3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione?
3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione has a molecular weight of 272.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(trifluoromethyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 13313792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).