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Molecule
4-[(1-Cyanocyclobutyl)Amino]-2-Fluoro-N-Methylbenzamide
CAS: 915087-26-2 · C13H14FN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 915087-26-2
- Molecular Formula
- C13H14FN3O
- Molecular Mass
- 247.27 g/mol
Identifiers
CAS Registry Number
915087-26-2
SMILES
CN=C(O)c1ccc(NC2(C#N)CCC2)cc1F
InChI Key
AAIGLIMPDRXLFW-UHFFFAOYSA-N
InChI
InChI=1S/C13H14FN3O/c1-16-12(18)10-4-3-9(7-11(10)14)17-13(8-15)5-2-6-13/h3-4,7,17H,2,5-6H2,1H3,(H,16,18)
Names and Synonyms
- 4-[(1-Cyanocyclobutyl)Amino]-2-Fluoro-N-Methylbenzamide Synonym
- Benzamide, 4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methyl- Synonym
- 4-[(1-Cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide Synonym
- N-Methyl-4-(1-cyanocyclobutylamino)-2-fluorobenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.27 g/mol | CAS Common Chemistry |
| 247.27299999999994 g/mol | RDKit | |
| 247.273 g/mol | RDKit | |
| Canonical SMILES | N#CC1(NC2=CC=C(C(F)=C2)C(=O)NC)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14FN3O/c1-16-12(18)10-4-3-9(7-11(10)14)17-13(8-15)5-2-6-13/h3-4,7,17H,2,5-6H2,1H3,(H,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=AAIGLIMPDRXLFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(1-Cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.41 Ų | RDKit |
| LogP | 2.6182800000000013 | RDKit |
| 2.6183 | RDKit | |
| Molar Refractivity | 67.30750000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 247.112090288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 247.27 g/mol. Edit any field — others recompute live.
