N,N′-Bis(2,3,4,5,6-Pentafluorophenyl)Urea

CAS: 21132-30-9 | C13H2F10N2O

Loading 3D structure...

CAS Registry Number: 21132-30-9

Molecular Formula: C13H2F10N2O

Molecular Mass: 392.15 g/mol

N,N′-Bis(2,3,4,5,6-Pentafluorophenyl)Urea

Urea, N,N′-bis(2,3,4,5,6-pentafluorophenyl)-

Carbanilide, 2,2′,3,3′,4,4′,5,5′,6,6′-decafluoro-

Urea, N,N′-bis(pentafluorophenyl)-

N,N′-Bis(2,3,4,5,6-pentafluorophenyl)urea

OC(=Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F

InChI=1S/C13H2F10N2O/c14-1-3(16)7(20)11(8(21)4(1)17)24-13(26)25-12-9(22)5(18)2(15)6(19)10(12)23/h(H2,24,25,26)

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	392.15 g/mol	CAS Common Chemistry
	392.15200000000004 g/mol	RDKit
	392.00074488399997 g/mol	RDKit
Canonical SMILES	O=C(NC=1C(F)=C(F)C(F)=C(F)C1F)NC=2C(F)=C(F)C(F)=C(F)C2F	CAS Common Chemistry
InChI	InChI=1S/C13H2F10N2O/c14-1-3(16)7(20)11(8(21)4(1)17)24-13(26)25-12-9(22)5(18)2(15)6(19)10(12)23/h(H2,24,25,26)	CAS Common Chemistry
InChI Key	InChIKey=JXOIMJFRROBTTE-UHFFFAOYSA-N	CAS Common Chemistry
Name	N,N′-Bis(2,3,4,5,6-pentafluorophenyl)urea	CAS Common Chemistry
Heavy Atom Count	26	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	44.620000000000005 Å²	RDKit
LogP	4.7352	RDKit
Molar Refractivity	65.81049999999998	RDKit