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

C10H6ClF3N2O3 — CID 137462709

IUPAC5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(Cl)c(OC(F)(F)F)c2)CO1
InChIInChI=1S/C10H6ClF3N2O3/c11-6-2-1-5(3-8(6)19-10(12,13)14)7-4-18-9(17)16-15-7/h1-3H,4H2,(H,16,17)
InChIKeyVASSUNOWJBRYCA-UHFFFAOYSA-N
MW294.62 g/mol
LogP2.68
Rot. Bonds2

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

5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462709) has the molecular formula C10H6ClF3N2O3 and a molecular weight of 294.62 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462709
Molecular FormulaC10H6ClF3N2O3
Molecular Weight294.62 g/mol
Exact Mass294.00
IUPAC Name5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(Cl)c(OC(F)(F)F)c2)CO1
InChIInChI=1S/C10H6ClF3N2O3/c11-6-2-1-5(3-8(6)19-10(12,13)14)7-4-18-9(17)16-15-7/h1-3H,4H2,(H,16,17)
InChIKeyVASSUNOWJBRYCA-UHFFFAOYSA-N
XLogP2.68
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.62
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Chloro-3-(trifluoromethoxy)phenyl)-1,3,4-oxadiazol-2-ol
CID 152659009
US11427553, Example 71
CID 137463013
5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one
CID 22365358
N-[(Z)-[1-[4-chloro-3-(trifluoromethoxy)phenyl]-2-methoxyethylidene]amino]formamide
CID 137475314
[(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate
CID 137475468
ethyl N-[1-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)ethylideneamino]carbamate
CID 139794452
[[2-Acetyloxy-1-[4-chloro-3-(trifluoromethoxy)phenyl]ethylidene]amino]carbamic acid
CID 175772654
5-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-3H-1,3,4-oxadiazol-2-one
CID 18456859
5-[(4-chloro-3-phenoxyphenyl)methyl]-3H-1,3,4-oxadiazol-2-one
CID 18456869
(2-Chloro-5-ethanimidoylphenyl) carbamate
CID 175070320

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462709) is 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(Cl)c(OC(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is VASSUNOWJBRYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2O3/c11-6-2-1-5(3-8(6)19-10(12,13)14)7-4-18-9(17)16-15-7/h1-3H,4H2,(H,16,17).
What are the key properties of 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 294.62 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).