Name: Name:2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-7-hydroxy-4-(trifluoromethyl)-
Brand: Angene
SKU: AG002ABV
Rating: 90 (10 reviews)

2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-7-hydroxy-4-(trifluoromethyl)-

CAS No.:

205754-50-3

Catalog Number:

AG002ABV

Molecular Formula:

C14H9ClF3NO3

Molecular Weight:

331.6744

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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

MDL Number:

MFCD17018888

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:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

331.022g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

331.675g/mol

Monoisotopic Mass:

331.022g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

58.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

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