Chemical : (1E)-2,2-Difluoro-N-[(1S)-1-phenylethyl]ethan-1-imine
Casrn : 161754-60-5 |
MolName : (1E)-2,2-Difluoro-N-[(1S)-1-phenylethyl]ethan-1-imine |
MolecularFormula : C10H11NF2 |
Smiles : C[C@@H](c1ccccc1)/N=C/C(F)F |
InChI : InChI=1S/C10H11F2N/c1-8(13-7-10(11)12)9-5-3-2-4-6-9/h2-8,10H,1H3/t8-/m0/s1 |
InChIK : MOMZKLAUXURNPG-QMMMGPOBSA-N |
CanonicalSyTyLFy : 200682750493eec7 |
TotalMolweight : 183.2 |
Molweight : 183.2 |
MonoisotopicMass : 183.085955 |
CLogP : 1.4372 |
CLogS : -2.613 |
H Acceptors : 1 |
TotalSurfaceArea : 147.98 |
Relative PSA : 0.077781 |
PolarSurfaceArea : 12.36 |
Druglikeness : -2.1299 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.69231 |
Molecula Flexibility : 0.49641 |
Molecular Complexity : 0.52968 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 3 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |