6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one

C11H7F6N3O — CID 617947

IUPAC6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one
SMILESO=C1NC(c2ccccc2)=NC(C(F)(F)F)(C(F)(F)F)N1
InChIInChI=1S/C11H7F6N3O/c12-10(13,14)9(11(15,16)17)19-7(18-8(21)20-9)6-4-2-1-3-5-6/h1-5H,(H2,18,19,20,21)
InChIKeyLWPOCBLSOZBUSJ-UHFFFAOYSA-N
MW311.19 g/mol
LogP2.57
Rot. Bonds1

About 6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one

6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one (PubChem CID 617947) has the molecular formula C11H7F6N3O and a molecular weight of 311.19 g/mol. Its IUPAC name is 6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one
PubChem CID617947
Molecular FormulaC11H7F6N3O
Molecular Weight311.19 g/mol
Exact Mass311.05
IUPAC Name6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one
SMILESO=C1NC(c2ccccc2)=NC(C(F)(F)F)(C(F)(F)F)N1
InChIInChI=1S/C11H7F6N3O/c12-10(13,14)9(11(15,16)17)19-7(18-8(21)20-9)6-4-2-1-3-5-6/h1-5H,(H2,18,19,20,21)
InChIKeyLWPOCBLSOZBUSJ-UHFFFAOYSA-N
XLogP2.57
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one?
The IUPAC name of 6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one (CID 617947) is 6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one.
What is the SMILES notation for 6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one?
The canonical SMILES for 6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one is O=C1NC(c2ccccc2)=NC(C(F)(F)F)(C(F)(F)F)N1.
What is the InChIKey of 6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one?
The InChIKey is LWPOCBLSOZBUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6N3O/c12-10(13,14)9(11(15,16)17)19-7(18-8(21)20-9)6-4-2-1-3-5-6/h1-5H,(H2,18,19,20,21).
What are the key properties of 6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one?
6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one has a molecular weight of 311.19 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one is sourced from PubChem (CID 617947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).