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Molecule
N-[3-Chloro-4-[(3-Fluorophenyl)Methoxy]Phenyl]-6-Iodo-4-Quinazolinamine
CAS: 231278-20-9 · C21H14ClFIN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 231278-20-9
- Molecular Formula
- C21H14ClFIN3O
- Molecular Mass
- 505.72 g/mol
Identifiers
CAS Registry Number
231278-20-9
SMILES
Fc1cccc(COc2ccc(Nc3ncnc4ccc(I)cc34)cc2Cl)c1
InChI Key
UHFPFDMMKYQMLC-UHFFFAOYSA-N
InChI
InChI=1S/C21H14ClFIN3O/c22-18-10-16(5-7-20(18)28-11-13-2-1-3-14(23)8-13)27-21-17-9-15(24)4-6-19(17)25-12-26-21/h1-10,12H,11H2,(H,25,26,27)
Names and Synonyms
- N-[3-Chloro-4-[(3-Fluorophenyl)Methoxy]Phenyl]-6-Iodo-4-Quinazolinamine Systematic Name
- 4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodo- Synonym
- N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodo-4-quinazolinamine Synonym
- 6-Iodo-4-[3-chloro-4-(3-fluorobenzyloxy)anilino]quinazoline Synonym
- N-[3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl]-6-iodoquinazolin-4-amine Synonym
- [3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl](6-iodoquinazolin-4-yl)amine Synonym
- 4-[[3-Chloro-4-(3-fluorobenzyloxy)phenyl]amino]-6-iodoquinazoline Synonym
- N-[3-Chloro-4-(3-fluorobenzyloxy)phenyl]-6-iodoquinazoline-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 505.72 g/mol | CAS Common Chemistry |
| 505.7180000000001 g/mol | RDKit | |
| 505.718 g/mol | RDKit | |
| 505.715 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=CC(=C1)COC2=CC=C(C=C2Cl)NC=3N=CN=C4C=CC(I)=CC43 | CAS Common Chemistry |
| InChI | InChI=1S/C21H14ClFIN3O/c22-18-10-16(5-7-20(18)28-11-13-2-1-3-14(23)8-13)27-21-17-9-15(24)4-6-19(17)25-12-26-21/h1-10,12H,11H2,(H,25,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=UHFPFDMMKYQMLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodo-4-quinazolinamine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 47.04 Ų | RDKit |
| 45.98 Ų | chempirical lib | |
| LogP | 6.349500000000003 | RDKit |
| 6.3495 | RDKit | |
| Molar Refractivity | 117.72170000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 504.985415968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 505.72 g/mol. Edit any field — others recompute live.
