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

C14H15F3N2O3 — CID 137462730

IUPAC5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCOCCCc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-21-6-2-3-9-4-5-10(7-11(9)14(15,16)17)12-8-22-13(20)19-18-12/h4-5,7H,2-3,6,8H2,1H3,(H,19,20)
InChIKeyYVXJGHZYRIMFBH-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.73
Rot. Bonds5

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

5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462730) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462730
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCOCCCc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-21-6-2-3-9-4-5-10(7-11(9)14(15,16)17)12-8-22-13(20)19-18-12/h4-5,7H,2-3,6,8H2,1H3,(H,19,20)
InChIKeyYVXJGHZYRIMFBH-UHFFFAOYSA-N
XLogP2.73
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.73
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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Related Compounds

Bay-2666605
CID 137465182
2H-1,3,4-Oxadiazin-2-one, 3,6-dihydro-5-phenyl-
CID 112849
5-(4-Methyl-3-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-ol
CID 146424931
5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 162675346
US11427553, Example 162
CID 137462652
US11427553, Example 154
CID 137462656
US11427553, Example 177
CID 137462657
US11427553, Example 83
CID 137462658
5-[4-(4-Hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462665
US11427553, Example 199
CID 137462666
US11427553, Example 179
CID 137462688
US11427553, Example 88
CID 137462700

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462730) is 5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is COCCCc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is YVXJGHZYRIMFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-21-6-2-3-9-4-5-10(7-11(9)14(15,16)17)12-8-22-13(20)19-18-12/h4-5,7H,2-3,6,8H2,1H3,(H,19,20).
What are the key properties of 5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 316.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methoxypropyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).