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

C13H12F3N3O3 — CID 137462747

IUPAC5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NC3COC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)9-3-7(11-6-22-12(20)19-18-11)1-2-10(9)17-8-4-21-5-8/h1-3,8,17H,4-6H2,(H,19,20)
InChIKeyVYLPOWLHYCCFCV-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.96
Rot. Bonds3

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

5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462747) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is 5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462747
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(NC3COC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)9-3-7(11-6-22-12(20)19-18-11)1-2-10(9)17-8-4-21-5-8/h1-3,8,17H,4-6H2,(H,19,20)
InChIKeyVYLPOWLHYCCFCV-UHFFFAOYSA-N
XLogP1.96
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462747) is 5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(NC3COC3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is VYLPOWLHYCCFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c14-13(15,16)9-3-7(11-6-22-12(20)19-18-11)1-2-10(9)17-8-4-21-5-8/h1-3,8,17H,4-6H2,(H,19,20).
What are the key properties of 5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 315.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxetan-3-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).