Chemical : (2,5-DIFLUOROBENZYL)(4-METHOXYBENZYL)AMINE
Casrn : 212393-25-4 |
MolName : (2,5-DIFLUOROBENZYL)(4-METHOXYBENZYL)AMINE |
MolecularFormula : C15H15NOF2 |
Smiles : COc1ccc(CNCc(cc(cc2)F)c2F)cc1 |
InChI : InChI=1S/C15H15F2NO/c1-19-14-5-2-11(3-6-14)9-18-10-12-8-13(16)4-7-15(12)17/h2-8,18H,9-10H2,1H3 |
InChIK : AXESQELEMGFISS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 96119d3fa8e71378 |
TotalMolweight : 263.286 |
Molweight : 263.286 |
MonoisotopicMass : 263.11217 |
CLogP : 2.5657 |
CLogS : -3.461 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 206.96 |
Relative PSA : 0.10369 |
PolarSurfaceArea : 21.26 |
Druglikeness : -1.6437 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.68421 |
Molecula Flexibility : 0.60562 |
Molecular Complexity : 0.63126 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |