2-(3-(Trifluoromethyl)-1H-pyrazol-4-yl)acetic Acid - CAS 1314923-82-4
Catalog: |
BB057689 |
Product Name: |
2-(3-(Trifluoromethyl)-1H-pyrazol-4-yl)acetic Acid |
CAS: |
1314923-82-4 |
Synonyms: |
3-(Trifluoromethyl)-1H-pyrazole-4-acetic Acid |
IUPAC Name: | 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetic acid |
Description: | 2-(3-(Trifluoromethyl)-1H-pyrazol-4-yl)acetic Acid is a useful research chemical for organic synthesis and other chemical processes. |
Molecular Weight: | 194.11 |
Molecular Formula: | C6H5F3N2O2 |
Canonical SMILES: | C1=NNC(=C1CC(=O)O)C(F)(F)F |
InChI: | InChI=1S/C6H5F3N2O2/c7-6(8,9)5-3(1-4(12)13)2-10-11-5/h2H,1H2,(H,10,11)(H,12,13) |
InChI Key: | NRLHGPNIBHGGPE-UHFFFAOYSA-N |
References: | Collingwood, S., et al. From U.S. Pat. Appl. Publ. (2020), US 20200361871 A1 20201119; Collingwood, S., et al. From PCT Int. Appl. (2019), WO 2019145726 A1 20190801. |
Complexity: | 207 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 194.03031189 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.03031189 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 66Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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