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

C14H13F4N3O3 — CID 137462809

IUPAC5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2cc(F)c(N3CCOCC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C14H13F4N3O3/c15-10-6-8(11-7-24-13(22)20-19-11)5-9(14(16,17)18)12(10)21-1-3-23-4-2-21/h5-6H,1-4,7H2,(H,20,22)
InChIKeyXGUUODBXXAGTHK-UHFFFAOYSA-N
MW347.27 g/mol
LogP2.12
Rot. Bonds2

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

5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462809) has the molecular formula C14H13F4N3O3 and a molecular weight of 347.27 g/mol. Its IUPAC name is 5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462809
Molecular FormulaC14H13F4N3O3
Molecular Weight347.27 g/mol
Exact Mass347.09
IUPAC Name5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2cc(F)c(N3CCOCC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C14H13F4N3O3/c15-10-6-8(11-7-24-13(22)20-19-11)5-9(14(16,17)18)12(10)21-1-3-23-4-2-21/h5-6H,1-4,7H2,(H,20,22)
InChIKeyXGUUODBXXAGTHK-UHFFFAOYSA-N
XLogP2.12
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462809) is 5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2cc(F)c(N3CCOCC3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is XGUUODBXXAGTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3O3/c15-10-6-8(11-7-24-13(22)20-19-11)5-9(14(16,17)18)12(10)21-1-3-23-4-2-21/h5-6H,1-4,7H2,(H,20,22).
What are the key properties of 5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 347.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).