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Also known as: 1108745-25-0, 5-[(3,5-difluorophenyl)methyl]-2-fluorobenzonitrile, Schembl3512960, Ac2938, Mfcd28129097, Zinc140715280
Molecular Formula
C14H8F3N
Molecular Weight
247.21  g/mol
InChI Key
RWGYBBYLYLUHJF-UHFFFAOYSA-N

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 Weight 247.21 g/mol
Molecular Formula C14H8F3N
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass247.06088375 g/mol
Monoisotopic Mass247.06088375 g/mol
Topological Polar Surface Area23.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity314
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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