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116470-67-8 | Pyrimidine, 2-(trifluoromethyl)-
CAS No: 116470-67-8 Catalog No: AG000CKN MDL No:MFCD10698646
Product Description
Catalog Number:
AG000CKN
Chemical Name:
Pyrimidine, 2-(trifluoromethyl)-
CAS Number:
116470-67-8
Molecular Formula:
C5H3F3N2
Molecular Weight:
148.0859
MDL Number:
MFCD10698646
IUPAC Name:
2-(trifluoromethyl)pyrimidine
InChI:
InChI=1S/C5H3F3N2/c6-5(7,8)4-9-2-1-3-10-4/h1-3H
InChI Key:
BQDJLAWUTBCDHK-UHFFFAOYSA-N
SMILES:
FC(c1ncccn1)(F)F
Properties
Complexity:
106
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
148.025g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
148.088g/mol
Monoisotopic Mass:
148.025g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
25.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| Differences in CYP3A4 catalyzed bioactivation of 5-aminooxindole and 5-aminobenzsultam scaffolds in proline-rich tyrosine kinase 2 (PYK2) inhibitors: retrospective analysis by CYP3A4 molecular docking, quantum chemical calculations and glutathione adduct detection using linear ion trap/orbitrap mass spectrometry. | Bioorganic & medicinal chemistry letters 20090615 |
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