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N-[(2R)-2,3-Dihydroxypropoxy]-3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)Amino]Benzamide
CAS: 391210-10-9 | C16H14F3IN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
391210-10-9
Molecular Formula:
C16H14F3IN2O4
Molecular Mass:
482.20 g/mol
Names and Synonyms:
N-[(2R)-2,3-Dihydroxypropoxy]-3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)Amino]Benzamide
Benzamide, N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-
N-[(2R)-2,3-Dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
N-[((R)-2,3-Dihydroxypropyl)oxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
PD 0325901
PD 325901
PD 901
N-[(2R)-2,3-Dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
PD 03525901
Mirdametinib
Identifiers:
SMILES:
OC[C@@H](O)CON=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChI:
InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
Spectral Data
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 482.20 g/mol | CAS Common Chemistry |
| 482.196 g/mol | RDKit | |
| 481.995039588 g/mol | RDKit | |
| Canonical SMILES | O=C(NOCC(O)CO)C1=CC=C(F)C(F)=C1NC2=CC=C(I)C=C2F | CAS Common Chemistry |
| InChI | InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SUDAHWBOROXANE-SECBINFHSA-N | CAS Common Chemistry |
| Name | N-[(2R)-2,3-Dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.31 Ų | RDKit |
| LogP | 3.0415 | RDKit |
| Molar Refractivity | 96.96810000000002 | RDKit |
