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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
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100-18-5nonenonenoneC12H18162.275-2.5088
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100-74-3highnonehighC6H13NO115.1753.7593
1000269-68-0nonenonenoneC14H24N4248.3730.99367
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
1000-86-8nonenonenoneC7H1296.1723-10.397
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-79-8nonelownoneC6H12O3132.158-9.8672
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100033-59-8nonenonenoneC8H16N2140.2290.9406
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100020-94-8highnonelowC12H17OCl212.719-11.962
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100021-05-4nonenonenoneC21H28O2312.4510.95307
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000-78-8highlownoneC11H24N2184.326-10.254
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-86-7nonenonenoneC10H14O150.22-2.4187
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100011-00-5nonenonenoneC15H24O2236.354-18.044
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100-67-4nonenonenoneK.C6H5O93.1047-2.2548