| CAS Number | 1181335-47-6 |
| Catalog Number | AG01C01C |
| Chemical Name | 4-(4-fluorophenyl)-2-methyl-4-oxobutanenitrile |
| IUPAC Name | 4-(4-fluorophenyl)-2-methyl-4-oxobutanenitrile |
| InChI | InChI=1S/C11H10FNO/c1-8(7-13)6-11(14)9-2-4-10(12)5-3-9/h2-5,8H,6H2,1H3 |
| InChI Key | NRNSHBGRQZODKD-UHFFFAOYSA-N |
| MDL Number | MFCD11893472 |
| Molecular Formula | C11H10FNO |
| Molecular Weight | 191.2016 |
| SMILES | CC(C#N)CC(C1=CC=C(F)C=C1)=O |
| Synonyms | 4-(4-fluorophenyl)-2-methyl-4-oxobutanenitrile,
1181335-47-6,
AKOS010909688,
|
| Complexity | 247 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 191.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 191.205g/mol |
| Monoisotopic Mass | 191.075g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 40.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
Lot Number