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

C14H13F3N2O3 — CID 137463078

IUPAC5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC(C)=Cc1ccc(C2=NNC(=O)OC2)cc1OC(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c1-8(2)5-10-4-3-9(6-12(10)22-14(15,16)17)11-7-21-13(20)19-18-11/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyQXWCJHGGVHVZFT-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.45
Rot. Bonds3

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

5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463078) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463078
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC(C)=Cc1ccc(C2=NNC(=O)OC2)cc1OC(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c1-8(2)5-10-4-3-9(6-12(10)22-14(15,16)17)11-7-21-13(20)19-18-11/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyQXWCJHGGVHVZFT-UHFFFAOYSA-N
XLogP3.45
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 154663815
CID 154663815
CID 154663822
CID 154663822
(6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663828
(6S)-5-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663829
(6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663835
(6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663839
methyl N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
CID 9611400
US11427553, Example 76
CID 137462731
methyl N-[1-[1-(difluoromethoxy)naphthalen-2-yl]ethylideneamino]carbamate
CID 9656047
ethyl N-[(E)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9658134
methyl N-[(E)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9680063
methyl N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9671299

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463078) is 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is CC(C)=Cc1ccc(C2=NNC(=O)OC2)cc1OC(F)(F)F.
What is the InChIKey of 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is QXWCJHGGVHVZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-8(2)5-10-4-3-9(6-12(10)22-14(15,16)17)11-7-21-13(20)19-18-11/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 314.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylprop-1-enyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).