CAS 1108745-25-0

1 2D Structure

CAS 1108745-25-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(3,5-difluorophenyl)methyl]-2-fluorobenzonitrile

2.1.2 InChI

InChI=1S/C14H8F3N/c15-12-5-10(6-13(16)7-12)3-9-1-2-14(17)11(4-9)8-18/h1-2,4-7H,3H2

2.1.3 InChI Key

RWGYBBYLYLUHJF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1CC2=CC(=CC(=C2)F)F)C#N)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1108745-25-0

2. 5-[(3,5-difluorophenyl)methyl]-2-fluorobenzonitrile

3. Schembl3512960

4. Ac2938

5. Mfcd28129097

6. Zinc140715280

7. Da-38724

8. Sy060685

9. Cs-0130903

10. Ft-0708332

11. 2-fluoro-5-(3,5-difluorobenzyl)benzonitrile

12. 5-(3,5-difluoro-benzyl)-2-fluoro-benzonitrile

2.3 Create Date

2009-08-03

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₈F₃N
Molecular Weight	247.21 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	247.06088375 g/mol
Monoisotopic Mass	247.06088375 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	314
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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