4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile

C12H3F5N2O3 — CID 10936040

IUPAC4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)oc2=O)cc1F
InChIInChI=1S/C12H3F5N2O3/c13-6-2-8(7(14)1-5(6)4-18)19-10(20)3-9(12(15,16)17)22-11(19)21/h1-3H
InChIKeyOQOMIUYDCBLKQH-UHFFFAOYSA-N
MW318.16 g/mol
LogP1.96
Rot. Bonds1

About 4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile

4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile (PubChem CID 10936040) has the molecular formula C12H3F5N2O3 and a molecular weight of 318.16 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile
PubChem CID10936040
Molecular FormulaC12H3F5N2O3
Molecular Weight318.16 g/mol
Exact Mass318.01
IUPAC Name4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)oc2=O)cc1F
InChIInChI=1S/C12H3F5N2O3/c13-6-2-8(7(14)1-5(6)4-18)19-10(20)3-9(12(15,16)17)22-11(19)21/h1-3H
InChIKeyOQOMIUYDCBLKQH-UHFFFAOYSA-N
XLogP1.96
TPSA76.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione
CID 20719082
4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile
CID 14699629
2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile
CID 22235236
2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 142449315
2,5-difluoro-4-(5-oxo-4H-pyrazol-1-yl)benzonitrile
CID 22392643
2,4-difluoro-5-(trifluoromethyl)benzonitrile
CID 71067450
5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 15389859
5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile
CID 23593497
N-[2-cyano-4-fluoro-5-[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide
CID 142080192
5-fluoro-2-(2-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 23380313
N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide
CID 162576610
4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
CID 156716106

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile (CID 10936040) is 4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile is N#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)oc2=O)cc1F.
What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile?
The InChIKey is OQOMIUYDCBLKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F5N2O3/c13-6-2-8(7(14)1-5(6)4-18)19-10(20)3-9(12(15,16)17)22-11(19)21/h1-3H.
What are the key properties of 4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile?
4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile has a molecular weight of 318.16 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-6-(trifluoromethyl)-1,3-oxazin-3-yl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 10936040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).