Chemical : (2,5-Difluorophenyl)(piperidin-4-yl)methanone--hydrogen chloride (1/1)
Casrn : 1172297-96-9 |
MolName : (2,5-Difluorophenyl)(piperidin-4-yl)methanone--hydrogen chloride (1/1) |
MolecularFormula : HCl.C12H13NOF2 |
Smiles : O=C(C1CCNCC1)c(cc(cc1)F)c1F.Cl |
InChI : InChI=1S/C12H13F2NO.ClH/c13-9-1-2-11(14)10(7-9)12(16)8-3-5-15-6-4-8;/h1-2,7-8,15H,3-6H2;1H |
InChIK : UQUNDUKIDIEVIW-UHFFFAOYSA-N |
CanonicalSyTyLFy : a5bfce83ad76fe3 |
TotalMolweight : 261.698 |
Molweight : 225.237 |
MonoisotopicMass : 225.09652 |
CLogP : 1.769 |
CLogS : -3.229 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 169.21 |
Relative PSA : 0.14479 |
PolarSurfaceArea : 29.1 |
Druglikeness : -0.17511 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.43542 |
Molecular Complexity : 0.69203 |
Fragments : 2 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
2 Click to Load Molecule - (2,5-Difluorophenyl)(piperidin-4-yl)methanone--hydrogen chloride (1/1)
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