Chemical : (1E)-N-Benzyl-2,2,2-trifluoroethan-1-imine
Casrn : 1997-85-9 |
MolName : (1E)-N-Benzyl-2,2,2-trifluoroethan-1-imine |
MolecularFormula : C9H8NF3 |
Smiles : FC(/C=N/Cc1ccccc1)(F)F |
InChI : InChI=1S/C9H8F3N/c10-9(11,12)7-13-6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
InChIK : SVXVQGHKZKUEIS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 39f6c927e82b08b3 |
TotalMolweight : 187.164 |
Molweight : 187.164 |
MonoisotopicMass : 187.060883 |
CLogP : 1.867 |
CLogS : -2.811 |
H Acceptors : 1 |
TotalSurfaceArea : 141.24 |
Relative PSA : 0.081492 |
PolarSurfaceArea : 12.36 |
Druglikeness : -6.3934 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.69231 |
Molecula Flexibility : 0.64053 |
Molecular Complexity : 0.4722 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 4 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |