1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one

C11H10BrF3N2O — CID 115370963

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3N2O/c12-7-2-3-9(8(6-7)11(13,14)15)17-5-1-4-16-10(17)18/h2-3,6H,1,4-5H2,(H,16,18)
InChIKeyCMYVPQNHHZORGR-UHFFFAOYSA-N
MW323.11 g/mol
LogP3.39
Rot. Bonds1

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one

1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (PubChem CID 115370963) has the molecular formula C11H10BrF3N2O and a molecular weight of 323.11 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
PubChem CID115370963
Molecular FormulaC11H10BrF3N2O
Molecular Weight323.11 g/mol
Exact Mass321.99
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3N2O/c12-7-2-3-9(8(6-7)11(13,14)15)17-5-1-4-16-10(17)18/h2-3,6H,1,4-5H2,(H,16,18)
InChIKeyCMYVPQNHHZORGR-UHFFFAOYSA-N
XLogP3.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (CID 115370963) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is O=C1NCCCN1c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The InChIKey is CMYVPQNHHZORGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O/c12-7-2-3-9(8(6-7)11(13,14)15)17-5-1-4-16-10(17)18/h2-3,6H,1,4-5H2,(H,16,18).
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one has a molecular weight of 323.11 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 115370963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).