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88708 71 8 | Cheminformatics

Chemical : (1Z)-2,2,2-Trifluoro-N-[(4-methylphenyl)methyl]ethanimidoyl chloride

Casrn : 88708-71-8

MolName : (1Z)-2,2,2-Trifluoro-N-[(4-methylphenyl)methyl]ethanimidoyl chloride

MolecularFormula : C10H9NClF3

Smiles : Cc1ccc(C/N=C(/C(F)(F)F)\Cl)cc1

InChI : InChI=1S/C10H9ClF3N/c1-7-2-4-8(5-3-7)6-15-9(11)10(12,13)14/h2-5H,6H2,1H3

InChIK : OYQNDKHXRKPKLI-UHFFFAOYSA-N

CanonicalSyTyLFy : 663c95a7051a78f

TotalMolweight : 235.635

Molweight : 235.635

MonoisotopicMass : 235.03756

CLogP : 2.4555

CLogS : -2.998

H Acceptors : 1

TotalSurfaceArea : 167.13

Relative PSA : 0.068869

PolarSurfaceArea : 12.36

Druglikeness : -9.4368

Mutagenic : low

Tumorigenic : low

Reproductive Effective : low

Irritant : none

Nasty Functions : acyl-halogenide type

Shape Index : 0.66667

Molecula Flexibility : 0.54385

Molecular Complexity : 0.47083

Fragments : 1

Non HAtoms : 15

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 3

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 3

Symmetricatoms : 4

BasicNitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100-65-2highnonenoneC6H7NO109.128-1.548
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100-21-0highnonehighC8H6O4166.132-1.8442
100-97-0highhighhighC6H12N4140.1891.5849
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100012-67-7highhighhighC12H12O5236.222-19.846
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100-09-4nonenonenoneC8H8O3152.149-1.597
100-68-5nonenonenoneC7H8S124.207-1.735
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-66-3highnonehighC7H8O108.14-2.0846
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-46-9nonenonenoneC7H9N107.155-2.0712
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000-41-5nonenonelowC10H18O154.252-9.05
100-51-6highhighhighC7H8O108.14-2.2456
1000-69-7highnonelowC7H18SSn252.996-9.6969
100-18-5nonenonenoneC12H18162.275-2.5088
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-81-2nonenonenoneC8H11N121.182-2.1005
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-29-8nonenonenoneC8H9NO3167.163-8.928
100005-44-5highnonelowC7H5O2ClS188.634-11.771
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100021-05-4nonenonenoneC21H28O2312.4510.95307
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
1000198-80-0nonenonenoneC11H14NF179.237-0.04876