1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclohexylcyclohexanamine;5-fluoro-2-oxo-1H-pyrazine-3-carbonitrile

2.1.2 InChI

InChI=1S/C12H23N.C5H2FN3O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;6-4-2-8-5(10)3(1-7)9-4/h11-13H,1-10H2;2H,(H,8,10)

2.1.3 InChI Key

CUEAMQKUSNCUDI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC(CC1)NC2CCCCC2.C1=C(N=C(C(=O)N1)C#N)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1137606-74-6

2. 6-fluoro-3-oxo-3,4-dihydropyrazine-2-carbonitrile Compound With Dicyclohexylamine (1:1)

3. As-79959

4. Cs-0115543

5. E81432

2.3 Create Date

2009-04-20

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₅FN₄O
Molecular Weight	320.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	320.20123960 g/mol
Monoisotopic Mass	320.20123960 g/mol
Topological Polar Surface Area	77.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	399
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	2

CAS 1137606-74-6