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887497 69 0 | Cheminformatics

Chemical : (1Z)-N-[2-(Bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride

Casrn : 887497-69-0

MolName : (1Z)-N-[2-(Bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride

MolecularFormula : C9H6NBrClF3

Smiles : FC(/C(/Cl)=N/c1c(CBr)cccc1)(F)F

InChI : InChI=1S/C9H6BrClF3N/c10-5-6-3-1-2-4-7(6)15-8(11)9(12,13)14/h1-4H,5H2

InChIK : HYYXUJRCTJXVAW-UHFFFAOYSA-N

CanonicalSyTyLFy : 23d3d244f407d50f

TotalMolweight : 300.505

Molweight : 300.505

MonoisotopicMass : 298.932421

CLogP : 2.6727

CLogS : -3.753

H Acceptors : 1

TotalSurfaceArea : 173.5

Relative PSA : 0.06634

PolarSurfaceArea : 12.36

Druglikeness : -15.981

Mutagenic : low

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions : acyl-halogenide type; prim. alky

Shape Index : 0.53333

Molecula Flexibility : 0.53382

Molecular Complexity : 0.61678

Fragments : 1

Non HAtoms : 15

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 2

Symmetricatoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-29-8nonenonenoneC8H9NO3167.163-8.928
100-40-3nonenonehighC8H12108.183-9.1684
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-55-0nonenonenoneC6H7NO109.128-1.9045
100010-99-9nonenonenoneC11H24O2188.31-23.185
100005-68-3nonenonenoneC13H12O4232.234-4.9451
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-49-2nonenonenoneC7H14O114.187-9.3679
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100-50-5nonenonehighC7H10O110.155-9.6048
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100-48-1nonenonenoneC6H4N2104.112-6.0498
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
10003-67-5nonenonenoneC33H62O6554.849-22.973
100004-54-4nonehighnoneC4H8Te183.708-3.9699
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-26-5nonenonenoneC7H5NO4167.12-1.5746
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000-63-1nonenonehighC8H18O130.23-19.78
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000284-53-6nonenonehighC18H36O2284.482-15.583
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-51-6highhighhighC7H8O108.14-2.2456
100-41-4highhighhighC8H10106.167-2.68
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
100017-22-9highhighhighC5H8O2100.117-8.1063
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000-41-5nonenonelowC10H18O154.252-9.05
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000303-67-2nonenonenoneC6H8N2O124.1432.717
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-93-6highhighhighC19H18N2O2S338.43-12.848
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100-89-0nonenonelowC18H36O6B2370.1-16.157