Chemical : (2,4-Difluorophenyl){3-[(morpholin-4-yl)methyl]phenyl}methanone
Casrn : 898792-28-4 |
MolName : (2,4-Difluorophenyl){3-[(morpholin-4-yl)methyl]phenyl}methanone |
MolecularFormula : C18H17NO2F2 |
Smiles : O=C(c1cc(CN2CCOCC2)ccc1)c(ccc(F)c1)c1F |
InChI : InChI=1S/C18H17F2NO2/c19-15-4-5-16(17(20)11-15)18(22)14-3-1-2-13(10-14)12-21-6-8-23-9-7-21/h1-5,10-11H,6-9,12H2 |
InChIK : HDBHXFWGBAXLEB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 54581c9cb9efe58a |
TotalMolweight : 317.334 |
Molweight : 317.334 |
MonoisotopicMass : 317.122735 |
CLogP : 2.5831 |
CLogS : -3.925 |
H Acceptors : 3 |
TotalSurfaceArea : 239.07 |
Relative PSA : 0.11122 |
PolarSurfaceArea : 29.54 |
Druglikeness : 0.45092 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6087 |
Molecula Flexibility : 0.53344 |
Molecular Complexity : 0.75973 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |