Chemical : (1Z)-2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanimidoyl chloride
Casrn : 50297-45-5 |
MolName : (1Z)-2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanimidoyl chloride |
MolecularFormula : C11H10N2O2ClF3 |
Smiles : CC(C)/C(/Cl)=N/c(cc1)cc(C(F)(F)F)c1[N+]([O-])=O |
InChI : InChI=1S/C11H10ClF3N2O2/c1-6(2)10(12)16-7-3-4-9(17(18)19)8(5-7)11(13,14)15/h3-6H,1-2H3 |
InChIK : VBOIHWALFDYIOL-UHFFFAOYSA-N |
CanonicalSyTyLFy : e6236deb517041f7 |
TotalMolweight : 294.659 |
Molweight : 294.659 |
MonoisotopicMass : 294.038289 |
CLogP : 2.1227 |
CLogS : -3.421 |
H Acceptors : 4 |
TotalSurfaceArea : 201.8 |
Relative PSA : 0.20778 |
PolarSurfaceArea : 58.18 |
Druglikeness : -13.492 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-halogenide type; aromatic n |
Shape Index : 0.52632 |
Molecula Flexibility : 0.58007 |
Molecular Complexity : 0.70389 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
2 Click to Load Molecule - (1Z)-2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanimidoyl chloride
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