| CAS Number | 1326229-55-3 |
| Catalog Number | AG01FN0L(AGN-PC-3H5N9B) |
| Chemical Name | 4-[(tert-Butoxycarbonyl)amino]-2-(trifluoromethyl)benzoic acid |
| IUPAC Name | 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)benzoic acid |
| InChI | InChI=1S/C13H14F3NO4/c1-12(2,3)21-11(20)17-7-4-5-8(10(18)19)9(6-7)13(14,15)16/h4-6H,1-3H3,(H,17,20)(H,18,19) |
| InChI Key | FYMDQMINCBZAPK-UHFFFAOYSA-N |
| MDL Number | MFCD29037879 |
| Molecular Formula | C13H14F3NO4 |
| Molecular Weight | 305.2498 |
| SMILES | CC(OC(NC1=CC(C(F)(F)F)=C(C(O)=O)C=C1)=O)(C)C |
| Synonyms | 4-((tert-Butoxycarbonyl)amino)-2-(trifluoromethyl)benzoic acid,
SCHEMBL21081939,
AKOS026745500,
ZINC263619848,
F1905-7677,
4-{[(tert-butoxy)carbonyl]amino}-2-(trifluoromethyl)benzoic acid,
1326229-55-3,
N/A,
|
| Complexity | 403 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 305.087492g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 305.25g/mol |
| Monoisotopic Mass | 305.087492g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 75.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number