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Molecule
3-Chloro-4-[(3-Fluorophenyl)Methoxy]Benzenamine
CAS: 202197-26-0 · C13H11ClFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 202197-26-0
- Molecular Formula
- C13H11ClFNO
- Molecular Mass
- 251.69 g/mol
Identifiers
CAS Registry Number
202197-26-0
SMILES
Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChI Key
AYPFEYDGZDPAPE-UHFFFAOYSA-N
InChI
InChI=1S/C13H11ClFNO/c14-12-7-11(16)4-5-13(12)17-8-9-2-1-3-10(15)6-9/h1-7H,8,16H2
Names and Synonyms
- 3-Chloro-4-[(3-Fluorophenyl)Methoxy]Benzenamine Synonym
- Benzenamine, 3-chloro-4-[(3-fluorophenyl)methoxy]- Synonym
- 3-Chloro-4-[(3-fluorophenyl)methoxy]benzenamine Synonym
- 3-Chloro-4-[(3-fluorobenzyl)oxy]aniline Synonym
- [3-Chloro-4-(3-fluorobenzyloxy)phenyl]amine Synonym
- 4-(3-Fluorobenzyloxy)-3-chloroaniline Synonym
- 3-Chloro-4-[(3-fluorophenyl)methoxy]aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.69 g/mol | CAS Common Chemistry |
| 251.68800000000002 g/mol | RDKit | |
| 251.688 g/mol | RDKit | |
| 251.685 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=CC(=C1)COC2=CC=C(N)C=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C13H11ClFNO/c14-12-7-11(16)4-5-13(12)17-8-9-2-1-3-10(15)6-9/h1-7H,8,16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AYPFEYDGZDPAPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-[(3-fluorophenyl)methoxy]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 3.6403000000000016 | RDKit |
| 3.6403 | RDKit | |
| Molar Refractivity | 66.59640000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 251.051319872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 251.69 g/mol. Edit any field — others recompute live.
