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Molecule
N,N′-Bis(2,3,4,5,6-Pentafluorophenyl)Urea
CAS: 21132-30-9 · C13H2F10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21132-30-9
- Molecular Formula
- C13H2F10N2O
- Molecular Mass
- 392.15 g/mol
Identifiers
CAS Registry Number
21132-30-9
SMILES
OC(=Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F
InChI Key
JXOIMJFRROBTTE-UHFFFAOYSA-N
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)
Names and Synonyms
- N,N′-Bis(2,3,4,5,6-Pentafluorophenyl)Urea Synonym
- Urea, N,N′-bis(2,3,4,5,6-pentafluorophenyl)- Synonym
- Carbanilide, 2,2′,3,3′,4,4′,5,5′,6,6′-decafluoro- Synonym
- Urea, N,N′-bis(pentafluorophenyl)- Synonym
- N,N′-Bis(2,3,4,5,6-pentafluorophenyl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.15 g/mol | CAS Common Chemistry |
| 392.15200000000004 g/mol | RDKit | |
| 392.152 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 Ų | RDKit |
| 44.62 Ų | RDKit | |
| LogP | 4.7352 | RDKit |
| Molar Refractivity | 65.81049999999998 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 392.00074488399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 392.15 g/mol. Edit any field — others recompute live.
