Chemical : (2-Fluorophenyl){3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
Casrn : 898788-98-2 |
MolName : (2-Fluorophenyl){3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C19H21N2OF |
Smiles : CN1CCN(Cc2cccc(C(c(cccc3)c3F)=O)c2)CC1 |
InChI : InChI=1S/C19H21FN2O/c1-21-9-11-22(12-10-21)14-15-5-4-6-16(13-15)19(23)17-7-2-3-8-18(17)20/h2-8,13H,9-12,14H2,1H3 |
InChIK : NBMAFRULOHYQAF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 50136db6bc80b0d1 |
TotalMolweight : 312.387 |
Molweight : 312.387 |
MonoisotopicMass : 312.163791 |
CLogP : 2.5917 |
CLogS : -3.113 |
H Acceptors : 3 |
TotalSurfaceArea : 245.28 |
Relative PSA : 0.08211 |
PolarSurfaceArea : 23.55 |
Druglikeness : 6.9452 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6087 |
Molecula Flexibility : 0.52133 |
Molecular Complexity : 0.74343 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
2 Click to Load Molecule - (2-Fluorophenyl){3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
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