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2,6-difluorobenzamide - Compound Summary (CID 87439)

structure given in first source


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature


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Depositor-Supplied Synonyms: (Total: 12)
Display: Next 2 | All | Sort:
2,6-Difluorobenzamide
Benzamide, 2,6-difluoro-
Ambap1714
282278_ALDRICH
EINECS 241-972-8
ZINC00152949
CID87439
JRD-0429
LS-26492
TL8001442


Properties Computed from Structure:
Molecular Weight157.117506 [g/mol]
Molecular FormulaC7H5F2NO
XLogP30.3
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count1
Tautomer Count2
Exact Mass157.03392
MonoIsotopic Mass157.03392
Topological Polar Surface Area43.1
Heavy Atom Count11
Formal Charge0
Complexity153
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2,6-difluorobenzamide
Canonical SMILES: C1=CC(=C(C(=C1)F)C(=O)N)F
InChI: InChI=1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
InChIKey: AVRQBXVUUXHRMY-UHFFFAOYSA-N


Compound Information:
CID 87439   
Create Date: 2005-03-27


Similar Compounds: 160 Links
Similar Conformers: 2312 Links    View Conformers


Substance Information:
Substances:
    All: 19 Links
    Same structure: 15 Links
    Mixture: 4 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 10222391 - External ID: 87439
   LeadScope ( 1 )
SID 49876447 - External ID: LS-26492
   NextBio ( 1 )
SID 50997739 - External ID: 87439

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15219333 - External ID: 00086180

Physical Properties: 3 Links
   NIST ( 1 )
SID 10413799 - External ID: 3101796300
   NIST Chemistry WebBook ( 1 )
SID 10511242 - External ID: 3101796300
   NMRShiftDB ( 1 )
SID 8001592 - External ID: 20039664

Substance Vendors: 5 Links
   Ambinter ( 1 )
SID 49601818 - External ID: Ambap1714
   ChemSpider ( 1 )
SID 44418707 - External ID: 78873
   R&D Chemicals ( 1 )
SID 29201816 - External ID: JRD-0429
   Sigma-Aldrich ( 1 )
SID 24857034 - External ID: 282278_ALDRICH
   ZINC ( 1 )
SID 12032813 - External ID: ZINC00152949

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 7431399 - External ID: 4117045
   ZINC ( 1 )
SID 12032813 - External ID: ZINC00152949

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 664269 - External ID: 018063031
     

2D

3D
Compound ID87439
Molecular Weight157.117506 [g/mol]
Molecular FormulaC7H5F2NO
XLogP30.3
H-Bond Donor1
H-Bond Acceptor3


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