Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

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
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000000-13-4highhighhighC21H28O12472.441-0.17986
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100012-67-7highhighhighC12H12O5236.222-19.846
100-64-1highhighnoneC6H11NO113.159-6.4182
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100-29-8nonenonenoneC8H9NO3167.163-8.928
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-41-4highhighhighC8H10106.167-2.68
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-71-0nonenonenoneC7H9N107.155-2.2725
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-13-0nonenonelowC8H7NO2149.149-10.212
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-28-7highlowlowC7H4N2O3164.12-21.552
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-49-2nonenonenoneC7H14O114.187-9.3679
100-27-6lownonenoneC8H9NO3167.163-9.2735
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-73-2highnonenoneC6H8O2112.128-6.3422
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000-63-1nonenonehighC8H18O130.23-19.78
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-50-5nonenonehighC7H10O110.155-9.6048
100-55-0nonenonenoneC6H7NO109.128-1.9045
100010-02-4nonenonenoneC14H23NO221.343-6.1109