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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
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000284-53-6nonenonehighC18H36O2284.482-15.583
100005-12-7nonenonelowC11H10NCl191.662.2675
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-29-8nonenonenoneC8H9NO3167.163-8.928
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100-28-7highlowlowC7H4N2O3164.12-21.552
100-66-3highnonehighC7H8O108.14-2.0846
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-71-0nonenonenoneC7H9N107.155-2.2725
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000339-32-1nonenonenoneC11H14NF179.2370.6275
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-97-0highhighhighC6H12N4140.1891.5849
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100020-94-8highnonelowC12H17OCl212.719-11.962
1000000-13-4highhighhighC21H28O12472.441-0.17986
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000-57-3highnonelowC6H16SSn238.969-7.4261
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-89-0nonenonelowC18H36O6B2370.1-16.157
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-18-5nonenonenoneC12H18162.275-2.5088
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-49-2nonenonenoneC7H14O114.187-9.3679
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-22-1highhighnoneC10H16N2164.2510.40939
1000269-65-7nonenonenoneC12H19N3205.3040.25629