| CAS Number | 1269529-72-7 |
| Catalog Number | AG009YAX |
| Chemical Name | 2-{[4-(Trifluoromethyl)phenyl]methyl}butanoic acid |
| IUPAC Name | 2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid |
| InChI | InChI=1S/C12H13F3O2/c1-2-9(11(16)17)7-8-3-5-10(6-4-8)12(13,14)15/h3-6,9H,2,7H2,1H3,(H,16,17) |
| InChI Key | PKVSFEKOLRXKJL-UHFFFAOYSA-N |
| MDL Number | MFCD16503009 |
| Molecular Formula | C12H13F3O2 |
| Molecular Weight | 246.2256 |
| SMILES | CCC(C(O)=O)CC1=CC=C(C(F)(F)F)C=C1 |
| Synonyms | 1269529-72-7,
2-{[4-(trifluoromethyl)phenyl]methyl}butanoic acid,
AKOS005217839,
2-(4-(TrifluoroMethyl)benzyl)butanoic acid,
2-(4-TRIFLUOROMETHYL-BENZYL)-BUTYRIC ACID,
|
| Complexity | 255 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246.087g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.229g/mol |
| Monoisotopic Mass | 246.087g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number