6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione

C12H10F3N3O2 — CID 171522351

IUPAC6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione
SMILESO=c1nc(CC(c2ccccc2)C(F)(F)F)[nH]c(=O)[nH]1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)8(7-4-2-1-3-5-7)6-9-16-10(19)18-11(20)17-9/h1-5,8H,6H2,(H2,16,17,18,19,20)
InChIKeyOHDSDOJROAFMGR-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.35
Rot. Bonds3

About 6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione

6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione (PubChem CID 171522351) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione
PubChem CID171522351
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione
SMILESO=c1nc(CC(c2ccccc2)C(F)(F)F)[nH]c(=O)[nH]1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)8(7-4-2-1-3-5-7)6-9-16-10(19)18-11(20)17-9/h1-5,8H,6H2,(H2,16,17,18,19,20)
InChIKeyOHDSDOJROAFMGR-UHFFFAOYSA-N
XLogP1.35
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione (CID 171522351) is 6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione is O=c1nc(CC(c2ccccc2)C(F)(F)F)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione?
The InChIKey is OHDSDOJROAFMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)8(7-4-2-1-3-5-7)6-9-16-10(19)18-11(20)17-9/h1-5,8H,6H2,(H2,16,17,18,19,20).
What are the key properties of 6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione?
6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione has a molecular weight of 285.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3,3-trifluoro-2-phenylpropyl)-1H-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 171522351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).