(6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

C15H17F3N2O3 — CID 154663828

IUPAC(6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCCCCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-3-4-7-22-12-6-5-10(8-11(12)15(16,17)18)13-9(2)23-14(21)20-19-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)/t9-/m0/s1
InChIKeyFOMOXZVSLJOJRE-VIFPVBQESA-N
MW330.31 g/mol
LogP3.72
Rot. Bonds5

About (6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

(6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 154663828) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is (6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID154663828
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name(6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCCCCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-3-4-7-22-12-6-5-10(8-11(12)15(16,17)18)13-9(2)23-14(21)20-19-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)/t9-/m0/s1
InChIKeyFOMOXZVSLJOJRE-VIFPVBQESA-N
XLogP3.72
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 154663828) is (6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is CCCCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F.
What is the InChIKey of (6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is FOMOXZVSLJOJRE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-3-4-7-22-12-6-5-10(8-11(12)15(16,17)18)13-9(2)23-14(21)20-19-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)/t9-/m0/s1.
What are the key properties of (6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 330.31 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 154663828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).