1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

C11H6ClF3N2O3 — CID 72710799

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)N1
InChIInChI=1S/C11H6ClF3N2O3/c12-6-2-1-5(11(13,14)15)3-7(6)17-9(19)4-8(18)16-10(17)20/h1-3H,4H2,(H,16,18,20)
InChIKeyOIUMOFGJURNXJN-UHFFFAOYSA-N
MW306.63 g/mol
LogP2.33
Rot. Bonds1

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 72710799) has the molecular formula C11H6ClF3N2O3 and a molecular weight of 306.63 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID72710799
Molecular FormulaC11H6ClF3N2O3
Molecular Weight306.63 g/mol
Exact Mass306.00
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)N1
InChIInChI=1S/C11H6ClF3N2O3/c12-6-2-1-5(11(13,14)15)3-7(6)17-9(19)4-8(18)16-10(17)20/h1-3H,4H2,(H,16,18,20)
InChIKeyOIUMOFGJURNXJN-UHFFFAOYSA-N
XLogP2.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (CID 72710799) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)N1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OIUMOFGJURNXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O3/c12-6-2-1-5(11(13,14)15)3-7(6)17-9(19)4-8(18)16-10(17)20/h1-3H,4H2,(H,16,18,20).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 306.63 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 72710799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).