| CAS Number | 351500-12-4 |
| Catalog Number | AG00D570(AGN-PC-0WCXK4) |
| Chemical Name | tert-Butyl 5-(trifluoromethyl)-1H-indole-1-carboxylate |
| IUPAC Name | tert-butyl 5-(trifluoromethyl)indole-1-carboxylate |
| InChI | InChI=1S/C14H14F3NO2/c1-13(2,3)20-12(19)18-7-6-9-8-10(14(15,16)17)4-5-11(9)18/h4-8H,1-3H3 |
| InChI Key | NVSAIWNMMGKWDN-UHFFFAOYSA-N |
| MDL Number | MFCD13183435 |
| Molecular Formula | C14H14F3NO2 |
| Molecular Weight | 285.2617 |
| SMILES | CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=C2)C(F)(F)F |
| Synonyms | 351500-12-4,
tert-Butyl 5-(trifluoromethyl)-1H-indole-1-carboxylate,
SCHEMBL15218078,
MFCD13183435,
ZINC89208987,
1H-Indole-1-carboxylic acid, 5-(trifluoromethyl)-, 1,1-dimethylethyl ester,
AK173444,
AS-36779,
PC402040,
AX8270795,
Z-3060,
1-(tert-Butoxycarbonyl)-5-(trifluoromethyl)-1H-indole,
TERT-BUTYL 5-(TRIFLUOROMETHYL)INDOLE-1-CARBOXYLATE,
1h-indole-1-carboxylic acid,5-(trifluoromethyl)-,1,1-dimethylethyl ester,
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| Complexity | 376 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 285.098g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.266g/mol |
| Monoisotopic Mass | 285.098g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 31.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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