1-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-6-Methyl-2,4(1H,3H)-Pyrimidinedione

CAS: 830346-47-9 | C13H10F4N2O2

Loading 3D structure...

CAS Registry Number: 830346-47-9

Molecular Formula: C13H10F4N2O2

Molecular Mass: 302.23 g/mol

1-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-6-Methyl-2,4(1H,3H)-Pyrimidinedione

2,4(1H,3H)-Pyrimidinedione, 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-

1-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

1-[2-Fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1H,3H)-dione

Cc1cc(O)nc(=O)n1Cc1c(F)cccc1C(F)(F)F

InChI=1S/C13H10F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,18,20,21)

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	302.23 g/mol	CAS Common Chemistry
	302.227 g/mol	RDKit
	302.06784044 g/mol	RDKit
Canonical SMILES	O=C1C=C(N(C(=O)N1)CC=2C(F)=CC=CC2C(F)(F)F)C	CAS Common Chemistry
InChI	InChI=1S/C13H10F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,18,20,21)	CAS Common Chemistry
InChI Key	InChIKey=IJRKKZXPXBTHER-UHFFFAOYSA-N	CAS Common Chemistry
Name	1-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione	CAS Common Chemistry
Heavy Atom Count	21	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	55.120000000000005 Å²	RDKit
LogP	2.46352	RDKit
Molar Refractivity	65.4028	RDKit