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

C11H7F3N2O3 — CID 140521253

IUPAC5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(C(F)(F)F)cc2)C(=O)N1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-3-1-5(2-4-6)7-8(17)15-10(19)16-9(7)18/h1-4,7H,(H2,15,16,17,18,19)
InChIKeyOIXDMDFKVOTNJN-UHFFFAOYSA-N
MW272.18 g/mol
LogP1.15
Rot. Bonds1

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

5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 140521253) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID140521253
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(C(F)(F)F)cc2)C(=O)N1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-3-1-5(2-4-6)7-8(17)15-10(19)16-9(7)18/h1-4,7H,(H2,15,16,17,18,19)
InChIKeyOIXDMDFKVOTNJN-UHFFFAOYSA-N
XLogP1.15
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,8-bis(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,3,5,7-tetrone
CID 146511854
5-amino-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 22106511
(4S)-N,N,6-trimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7959745
1,3,4-trideuterio-3-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]decan-2-one
CID 87638086
1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925714
5,5-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 175307189
3-methyl-2-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 115282010
6-fluoro-2-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 118982343
(4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71742226
5-(2,3-dihydro-1H-inden-5-yl)-1,3-diazinane-2,4,6-trione
CID 70201313
(3R,5S)-5-(4-fluorophenyl)-6,6-dimethyl-3-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 162351735
(7R)-2-amino-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42591025

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (CID 140521253) is 5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccc(C(F)(F)F)cc2)C(=O)N1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OIXDMDFKVOTNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)6-3-1-5(2-4-6)7-8(17)15-10(19)16-9(7)18/h1-4,7H,(H2,15,16,17,18,19).
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 272.18 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 140521253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).