| CAS Number | 192448-07-0 |
| Catalog Number | AG002FZ9(AGN-PC-0QL9J2) |
| Chemical Name | (S)-4-(2,4-Difluorophenyl)-2-(hydroxymethyl)pent-4-en-1-yl isobutyrate |
| IUPAC Name | [(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate |
| InChI | InChI=1S/C16H20F2O3/c1-10(2)16(20)21-9-12(8-19)6-11(3)14-5-4-13(17)7-15(14)18/h4-5,7,10,12,19H,3,6,8-9H2,1-2H3/t12-/m0/s1 |
| InChI Key | JACXDHBRMMEIGY-LBPRGKRZSA-N |
| MDL Number | MFCD31656870 |
| Molecular Formula | C16H20F2O3 |
| Molecular Weight | 298.3250 |
| SMILES | CC(C)C(OC[C@H](CO)CC(C1=CC=C(F)C=C1F)=C)=O |
| Synonyms | 192448-07-0,
(S)-4-(2,4-Difluorophenyl)-2-(hydroxymethyl)pent-4-en-1-yl isobutyrate,
SCHEMBL14316705,
ZINC36407670,
ACN-047830,
CS-0059726,
FT-0699389,
(S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-en-1-ylisobutyrate,
Propanoic acid, 2-methyl-, (2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-4-penten-1-yl ester,
Propanoic acid, 2-methyl-, (2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-4-pentenyl ester,
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| Complexity | 357 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 298.138g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.33g/mol |
| Monoisotopic Mass | 298.138g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number