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916911 80 3 | Cheminformatics

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

Casrn : 916911-80-3

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

MolecularFormula : C9H7NBrClF2

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

InChI : InChI=1S/C9H7BrClF2N/c10-5-6-3-1-2-4-7(6)14-8(11)9(12)13/h1-4,9H,5H2

InChIK : DAXMATQKAVRCHU-UHFFFAOYSA-N

CanonicalSyTyLFy : 61cfa583d6a0182d

TotalMolweight : 282.515

Molweight : 282.515

MonoisotopicMass : 280.941843

CLogP : 1.9562

CLogS : -3.484

H Acceptors : 1

TotalSurfaceArea : 169.24

Relative PSA : 0.06801

PolarSurfaceArea : 12.36

Druglikeness : -9.6406

Mutagenic : low

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions : acyl-halogenide type; prim. alky

Shape Index : 0.57143

Molecula Flexibility : 0.47684

Molecular Complexity : 0.61095

Fragments : 1

Non HAtoms : 14

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 3

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 2

Symmetricatoms : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-75-4highhighhighC5H10N2O114.147-0.86877
100-47-0highnonehighC7H5N103.124-6.0498
100-09-4nonenonenoneC8H8O3152.149-1.597
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100010-02-4nonenonenoneC14H23NO221.343-6.1109
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000-63-1nonenonehighC8H18O130.23-19.78
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-63-0highhighnoneC6H8N2108.144-4.3224
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100-49-2nonenonenoneC7H14O114.187-9.3679
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
1000284-53-6nonenonehighC18H36O2284.482-15.583
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000-86-8nonenonenoneC7H1296.1723-10.397
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100-86-7nonenonenoneC10H14O150.22-2.4187
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-79-8nonelownoneC6H12O3132.158-9.8672
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100016-58-8nonehighnoneC19H19NO5341.3621.8385