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930778 46 4 | Cheminformatics

Chemical : (1Z)-N-[2-(Bromomethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride

Casrn : 930778-46-4

MolName : (1Z)-N-[2-(Bromomethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride

MolecularFormula : C9H5NBrClF4

Smiles : FC(/C(/Cl)=N/c1c(CBr)ccc(F)c1)(F)F

InChI : InChI=1S/C9H5BrClF4N/c10-4-5-1-2-6(12)3-7(5)16-8(11)9(13,14)15/h1-3H,4H2

InChIK : NAQROJVNWKJABU-UHFFFAOYSA-N

CanonicalSyTyLFy : ea1dec495f81d120

TotalMolweight : 318.495

Molweight : 318.495

MonoisotopicMass : 316.922999

CLogP : 2.7735

CLogS : -4.067

H Acceptors : 1

TotalSurfaceArea : 179.85

Relative PSA : 0.063998

PolarSurfaceArea : 12.36

Druglikeness : -15.981

Mutagenic : low

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions : acyl-halogenide type; prim. alky

Shape Index : 0.5

Molecula Flexibility : 0.52073

Molecular Complexity : 0.66071

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 7

Electronegative Atoms : 7

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
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000284-35-4nonenonehighC16H24O4280.363-11.936
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100-39-0highhighnoneC7H7Br171.037-7.8241
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000-82-4lowhighhighC2H6N2O290.08160.41759
100010-21-7nonenonenoneC14H21NO219.327-4.2999
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100-68-5nonenonenoneC7H8S124.207-1.735
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000339-32-1nonenonenoneC11H14NF179.2370.6275
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100-73-2highnonenoneC6H8O2112.128-6.3422
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100-51-6highhighhighC7H8O108.14-2.2456
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-83-4highnonelowC7H6O2122.123-4.1407
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100-75-4highhighhighC5H10N2O114.147-0.86877
100010-99-9nonenonenoneC11H24O2188.31-23.185
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-52-7highhighhighC7H6O106.124-4.225
100-63-0highhighnoneC6H8N2108.144-4.3224
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-50-5nonenonehighC7H10O110.155-9.6048
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-66-3highnonehighC7H8O108.14-2.0846
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-99-2nonenonelowC12H27Al198.328-22.009
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100-48-1nonenonenoneC6H4N2104.112-6.0498