1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopentanecarbonitrile - CAS 2119512-46-6
Catalog: |
BB016682 |
Product Name: |
1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopentanecarbonitrile |
CAS: |
2119512-46-6 |
Synonyms: |
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-cyclopentanecarbonitrile; 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopentane-1-carbonitrile |
IUPAC Name: | 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopentane-1-carbonitrile |
Description: | 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopentanecarbonitrile (CAS# 2119512-46-6 ) is a useful research chemical. |
Molecular Weight: | 251.23 |
Molecular Formula: | C13H11F2NO2 |
Canonical SMILES: | C1CCC(C1)(C#N)C2=CC3=C(C=C2)OC(O3)(F)F |
InChI: | InChI=1S/C13H11F2NO2/c14-13(15)17-10-4-3-9(7-11(10)18-13)12(8-16)5-1-2-6-12/h3-4,7H,1-2,5-6H2 |
InChI Key: | LVCTVMJNQCJBDC-UHFFFAOYSA-N |
Publication Number | Title | Priority Date |
US-2020087331-A1 | Chemoselective methylene hydroxylation in aromatic molecules | 20180913 |
US-10961266-B2 | Chemoselective methylene hydroxylation in aromatic molecules | 20180913 |
Complexity: | 384 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 251.07578492 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 251.07578492 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 42.2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.6 |
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