| CAS Number | 1174886-69-1 |
| Catalog Number | AG019XW7(AGN-PC-0WBCKT) |
| Chemical Name | 2,2,2-Trifluoro-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one |
| IUPAC Name | 2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethanone |
| InChI | InChI=1S/C6H5F3N2O/c1-11-3-4(2-10-11)5(12)6(7,8)9/h2-3H,1H3 |
| InChI Key | KMXAUIFVNXNCEV-UHFFFAOYSA-N |
| MDL Number | MFCD10699045 |
| Molecular Formula | C6H5F3N2O |
| Molecular Weight | 178.1119 |
| SMILES | CN1N=CC(C(C(F)(F)F)=O)=C1 |
| Synonyms | 2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one,
1174886-69-1,
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-4-yl)ethanone,
SBB026795,
STK510209,
ZINC35655547,
AKOS005168709,
MCULE-1758796135,
EN300-56201,
2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethan-1-one,
F8880-5050,
1-(1-Methyl-1H-pyrazole-4-yl)-2,2,2-trifluoroethanone,
|
| Complexity | 192 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.114g/mol |
| Monoisotopic Mass | 178.035g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 34.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number