2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one

C15H15F2N3O3 — CID 160920154

IUPAC2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one
SMILESCC(F)(F)c1nc(-c2ccc(CN3OCCCC3=O)cc2)no1
InChIInChI=1S/C15H15F2N3O3/c1-15(16,17)14-18-13(19-23-14)11-6-4-10(5-7-11)9-20-12(21)3-2-8-22-20/h4-7H,2-3,8-9H2,1H3
InChIKeyIJBBSKXPUTZVJQ-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.90
Rot. Bonds4

About 2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one

2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one (PubChem CID 160920154) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one.

Molecular Properties

Compound Name2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one
PubChem CID160920154
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC Name2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one
SMILESCC(F)(F)c1nc(-c2ccc(CN3OCCCC3=O)cc2)no1
InChIInChI=1S/C15H15F2N3O3/c1-15(16,17)14-18-13(19-23-14)11-6-4-10(5-7-11)9-20-12(21)3-2-8-22-20/h4-7H,2-3,8-9H2,1H3
InChIKeyIJBBSKXPUTZVJQ-UHFFFAOYSA-N
XLogP2.90
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one with MolForge

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Related Compounds

1-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-2-one
CID 155193010
1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]piperidin-2-one
CID 129188276
4-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-2-one
CID 137358408
2-[(4-methylphenyl)methyl]-1,2-oxazolidin-3-one
CID 145296557
3-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 166793542
2-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one
CID 137352844
3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one
CID 139532702
N,N-dimethyl-3-oxo-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carboxamide
CID 129188265
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155192123
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
N,N-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxamide
CID 137412737
3,5-diethyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 175744262

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one?
The IUPAC name of 2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one (CID 160920154) is 2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one.
What is the SMILES notation for 2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one?
The canonical SMILES for 2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one is CC(F)(F)c1nc(-c2ccc(CN3OCCCC3=O)cc2)no1.
What is the InChIKey of 2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one?
The InChIKey is IJBBSKXPUTZVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c1-15(16,17)14-18-13(19-23-14)11-6-4-10(5-7-11)9-20-12(21)3-2-8-22-20/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one?
2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one has a molecular weight of 323.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxazinan-3-one is sourced from PubChem (CID 160920154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).