CAS 1294512-27-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(1,1-difluoroprop-2-enyl)-1H-quinoxalin-2-one

2.1.2 InChI

InChI=1S/C11H8F2N2O/c1-2-11(12,13)9-10(16)15-8-6-4-3-5-7(8)14-9/h2-6H,1H2,(H,15,16)

2.1.3 InChI Key

BTWDORUWKSZROD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C=CC(C1=NC2=CC=CC=C2NC1=O)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1294512-27-8

2. 3-(1,1-difluoroprop-2-enyl)-1h-quinoxalin-2-one

3. 3-(1,1-difluoroallyl)quinoxalin-2(1h)-one

4. Starbld0046870

5. Schembl789407

6. Bcp26133

7. Zinc114596295

8. 3-(1,1-difluoroallyl)quinoxalin-2-ol;3-(1,1-difluoro-2-propen-1-yl)-2(1h)-quinoxalinone

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₈F₂N₂O
Molecular Weight	222.19 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	222.06046921 g/mol
Monoisotopic Mass	222.06046921 g/mol
Topological Polar Surface Area	41.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	352
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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