| CAS Number | 1186405-05-9 |
| Catalog Number | AG00IWR7(AGN-PC-0WAZM8) |
| Chemical Name | 5-nitro-6-(trifluoromethyl)-1H-indole |
| IUPAC Name | 5-nitro-6-(trifluoromethyl)-1H-indole |
| InChI | InChI=1S/C9H5F3N2O2/c10-9(11,12)6-4-7-5(1-2-13-7)3-8(6)14(15)16/h1-4,13H |
| InChI Key | RPVSQSQWFUXBNX-UHFFFAOYSA-N |
| MDL Number | MFCD12827792 |
| Molecular Formula | C9H5F3N2O2 |
| Molecular Weight | 230.1434 |
| SMILES | O=[N+]([O-])C1=C(C=C2C(C=CN2)=C1)C(F)(F)F |
| Synonyms | 5-nitro-6-(trifluoromethyl)-1H-indole,
1186405-05-9,
nitrotrifluoromethylindole,
SCHEMBL20274090,
CTK5I2897,
5-nitro-6-(trifluoromethyl)indole,
KS-00001Q4J,
ZX-RL001741,
MFCD12827792,
SBB097551,
ZINC40566676,
AKOS005072960,
GD-0078,
MCULE-4361566984,
RP13232,
PC200250,
AJ-103654,
TR-065579,
|
| Complexity | 290 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.146g/mol |
| Monoisotopic Mass | 230.03g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 61.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number