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

C16H10F4N2O3 — CID 137462731

IUPAC5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(F)cc3)c(OC(F)(F)F)c2)CO1
InChIInChI=1S/C16H10F4N2O3/c17-11-4-1-9(2-5-11)12-6-3-10(7-14(12)25-16(18,19)20)13-8-24-15(23)22-21-13/h1-7H,8H2,(H,22,23)
InChIKeyPUCGWGCNMBGUKW-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.84
Rot. Bonds3

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

5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462731) has the molecular formula C16H10F4N2O3 and a molecular weight of 354.26 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462731
Molecular FormulaC16H10F4N2O3
Molecular Weight354.26 g/mol
Exact Mass354.06
IUPAC Name5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(F)cc3)c(OC(F)(F)F)c2)CO1
InChIInChI=1S/C16H10F4N2O3/c17-11-4-1-9(2-5-11)12-6-3-10(7-14(12)25-16(18,19)20)13-8-24-15(23)22-21-13/h1-7H,8H2,(H,22,23)
InChIKeyPUCGWGCNMBGUKW-UHFFFAOYSA-N
XLogP3.84
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one with MolForge

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Related Compounds

methyl N-[1-[1-(difluoromethoxy)naphthalen-2-yl]ethylideneamino]carbamate
CID 9656047
ethyl N-[(E)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9658134
US11427553, Example 180
CID 137462667
US11427553, Example 37
CID 137462708
US11427553, Example 116
CID 137462861
US11427553, Example 60
CID 137463056
US11427553, Example 164
CID 137463078
US11427553, Example 104
CID 137465159
US11427553, Example 71
CID 137463013
(6S)-5-[4-(4-methoxyphenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463023
CID 4282908
CID 4282908
ethyl N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 4338029

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462731) is 5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3ccc(F)cc3)c(OC(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is PUCGWGCNMBGUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O3/c17-11-4-1-9(2-5-11)12-6-3-10(7-14(12)25-16(18,19)20)13-8-24-15(23)22-21-13/h1-7H,8H2,(H,22,23).
What are the key properties of 5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 354.26 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).