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69584 87 8 | Cheminformatics

Chemical : (2,5-Difluorophenyl)acetonitrile

Casrn : 69584-87-8

MolName : (2,5-Difluorophenyl)acetonitrile

MolecularFormula : C8H5NF2

Smiles : N#CCc(cc(cc1)F)c1F

InChI : InChI=1S/C8H5F2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2

InChIK : UIMMFRUOZOWROM-UHFFFAOYSA-N

CanonicalSyTyLFy : 23a45388db45952c

TotalMolweight : 153.131

Molweight : 153.131

MonoisotopicMass : 153.039005

CLogP : 1.8663

CLogS : -2.895

H Acceptors : 1

TotalSurfaceArea : 121.43

Relative PSA : 0.11167

PolarSurfaceArea : 23.79

Druglikeness : -10.545

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.63636

Molecula Flexibility : 0.32301

Molecular Complexity : 0.69315

Fragments : 1

Non HAtoms : 11

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 1

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100-44-7highhighnoneC7H7Cl126.586-2.365
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100031-92-3nonenonehighC10H30OSi4278.691-53.619
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-71-0nonenonenoneC7H9N107.155-2.2725
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100020-95-9highnonelowC12H17OCl212.719-11.962
100-09-4nonenonenoneC8H8O3152.149-1.597
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-97-0highhighhighC6H12N4140.1891.5849
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-51-6highhighhighC7H8O108.14-2.2456
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-92-5nonenonenoneC11H17N163.2631.1672
100-39-0highhighnoneC7H7Br171.037-7.8241
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
10-00-4nonenonenoneC28H34O8498.57-4.8409
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000304-40-4nonenonenoneC11H17NO179.2622.2651
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-76-5nonenonehighC7H13N111.1873.5517
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078