| CAS Number | 1310379-34-0 |
| Catalog Number | AG00JG63(AGN-PC-0WBDBN) |
| Chemical Name | 1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde |
| IUPAC Name | 1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde |
| InChI | InChI=1S/C6H5F3N2O/c7-6(8,9)4-11-2-1-5(3-12)10-11/h1-3H,4H2 |
| InChI Key | ZNLLEBGUAHMMHC-UHFFFAOYSA-N |
| MDL Number | MFCD20491493 |
| Molecular Formula | C6H5F3N2O |
| Molecular Weight | 178.1119 |
| SMILES | C1=CN(CC(F)(F)F)N=C1C=O |
| Synonyms | 1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carbaldehyde,
1310379-34-0,
MFCD20491493,
SBB073809,
STL415090,
ZINC72209631,
AKOS015920701,
FCH1417659,
MCULE-1680036709,
EN300-232665,
1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde,
|
| Complexity | 171 |
| 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 | 2 |
| Topological Polar Surface Area | 34.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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