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205754-50-3 | 2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-7-hydroxy-4-(trifluoromethyl)-
CAS No: 205754-50-3 Catalog No: AG002ABV MDL No:
Product Description
Catalog Number:
AG002ABV
Chemical Name:
2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-7-hydroxy-4-(trifluoromethyl)-
CAS Number:
205754-50-3
Molecular Formula:
C14H9ClF3NO3
Molecular Weight:
331.6744
IUPAC Name:
6-chloro-4-(2-cyclopropylethynyl)-7-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
InChI:
InChI=1S/C14H9ClF3NO3/c15-9-5-8-10(6-11(9)20)19-12(21)22-13(8,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)
InChI Key:
GZMDZAYFVCXHFM-UHFFFAOYSA-N
SMILES:
FC(C1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)c(c2)O)(F)F
Properties
Complexity:
551
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.022g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
331.675g/mol
Monoisotopic Mass:
331.022g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| Synthesis and biological activities of potential metabolites of the non-nucleoside reverse transcriptase inhibitor efavirenz. | Bioorganic & medicinal chemistry letters 20010312 |
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