| CAS Number | 868238-03-3 |
| Catalog Number | AG00GUDC |
| Chemical Name | ([1-Butyl-5-(trifluoromethyl)-1h-benzimidazol-2-yl]thio)acetic acid |
| IUPAC Name | 2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid |
| InChI | InChI=1S/C14H15F3N2O2S/c1-2-3-6-19-11-5-4-9(14(15,16)17)7-10(11)18-13(19)22-8-12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21) |
| InChI Key | HKZNNPXOHXDRCW-UHFFFAOYSA-N |
| MDL Number | MFCD07343859 |
| Molecular Formula | C14H15F3N2O2S |
| Molecular Weight | 332.3413 |
| SMILES | O=C(O)CSC1=NC2=CC(C(F)(F)F)=CC=C2N1CCCC |
| Synonyms | 868238-03-3,
{[1-butyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]thio}acetic acid,
2-{[1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetic acid,
2-((1-Butyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)thio)acetic acid,
[[1-BUTYL-5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]THIO]ACETIC ACID,
AC1OEVG8,
AC1Q2WXX,
CTK6E2451,
ZINC3888507,
AKOS027427172,
MCULE-3461045769,
NE26291,
EN300-14412,
J-502790,
Z99017875,
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid,
CID7063825,
2-[1-butyl-5-(trifluoromethyl)benzoimidazol-2-yl]sulfanylacetic Acid,
|
| Complexity | 395 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 332.081g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 332.341g/mol |
| Monoisotopic Mass | 332.081g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 80.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number