| CAS Number | 1211520-73-8 |
| Catalog Number | AG00HFXR(AGN-PC-0WCKCP) |
| Chemical Name | 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine |
| IUPAC Name | 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine |
| InChI | InChI=1S/C7H3ClF3N3/c8-5-4-3(7(9,10)11)1-12-6(4)14-2-13-5/h1-2H,(H,12,13,14) |
| InChI Key | XTQGBMSLTHSCEX-UHFFFAOYSA-N |
| MDL Number | MFCD18254703 |
| Molecular Formula | C7H3ClF3N3 |
| Molecular Weight | 221.5670 |
| SMILES | ClC=1C2=C(N=CN1)NC=C2C(F)(F)F |
| Synonyms | 4-CHLORO-5-(TRIFLUOROMETHYL)-7H-PYRROLO[2,3-D]PYRIMIDINE,
1211520-73-8,
SCHEMBL16108927,
XTQGBMSLTHSCEX-UHFFFAOYSA-N,
MFCD18254703,
ZINC95644208,
PB11660,
KS-000007R9,
AS-34800,
ST1191203,
CS-0050924,
Q-4126,
7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-5-(trifluoromethyl)-,
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| Complexity | 223 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.997g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.567g/mol |
| Monoisotopic Mass | 220.997g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number