| CAS Number | 139591-04-1 |
| Catalog Number | AG00IP4P(AGN-PC-0K5OSV) |
| Chemical Name | 1-(Prop-2-yn-1-yl)-2-(trifluoromethyl)-1H-1,3-benzodiazole |
| IUPAC Name | 1-prop-2-ynyl-2-(trifluoromethyl)benzimidazole |
| InChI | InChI=1S/C11H7F3N2/c1-2-7-16-9-6-4-3-5-8(9)15-10(16)11(12,13)14/h1,3-6H,7H2 |
| InChI Key | BGVAOBAJEPPXHE-UHFFFAOYSA-N |
| MDL Number | MFCD02102640 |
| Molecular Formula | C11H7F3N2 |
| Molecular Weight | 224.1819 |
| SMILES | FC(C1N(CC#C)C2=C(C=CC=C2)N=1)(F)F |
| Synonyms | 139591-04-1,
1-(2-propynyl)-2-(trifluoromethyl)-1H-1,3-benzimidazole,
1-(prop-2-yn-1-yl)-2-(trifluoromethyl)-1H-1,3-benzodiazole,
AC1LSWJY,
1-Prop-2-ynyl-2-trifluoromethyl-1H-benzoimidazole,
KS-00001UWY,
ZINC1384022,
MFCD02102640,
AKOS003149530,
MCULE-2255632932,
1-prop-2-ynyl-2-(trifluoromethyl)benzimidazole,
2R-1502,
1-(2-Propynyl)-2-(trifluoromethyl)-1H-benzimidazole, AldrichCPR,
ZINC01384022,
CID1472597,
|
| Complexity | 304 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 224.186g/mol |
| Monoisotopic Mass | 224.056g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 17.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number