| CAS Number | 910654-27-2 |
| Catalog Number | AG00IGH0(AGN-PC-0WG3P9) |
| Chemical Name | 3-(5-(Trifluoromethyl)pyridin-2-yl)propanoic acid |
| IUPAC Name | 3-[5-(trifluoromethyl)pyridin-2-yl]propanoic acid |
| InChI | InChI=1S/C9H8F3NO2/c10-9(11,12)6-1-2-7(13-5-6)3-4-8(14)15/h1-2,5H,3-4H2,(H,14,15) |
| InChI Key | VDRDUBHINNJRDM-UHFFFAOYSA-N |
| MDL Number | MFCD18259975 |
| Molecular Formula | C9H8F3NO2 |
| Molecular Weight | 219.1605 |
| SMILES | C(F)(F)(F)c1ccc(nc1)CCC(=O)O |
| Synonyms | 3-(5-(Trifluoromethyl)pyridin-2-yl)propanoic acid,
910654-27-2,
3-[5-(trifluoromethyl)pyridin-2-yl]propanoic acid,
MFCD18259975,
ZINC95933486,
AS-39729,
SC-71067,
AJ-138017,
CS-0039134,
3-(5-(trifluoromethyl)pyridine-2-yl)propanoic acid,
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| Complexity | 230 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.163g/mol |
| Monoisotopic Mass | 219.051g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 50.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
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