Chemical : (2-Chloro-4-fluorophenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone
Casrn : 898770-70-2 |
MolName : (2-Chloro-4-fluorophenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C18H17NOClF |
Smiles : O=C(c1cc(CN2CCCC2)ccc1)c(ccc(F)c1)c1Cl |
InChI : InChI=1S/C18H17ClFNO/c19-17-11-15(20)6-7-16(17)18(22)14-5-3-4-13(10-14)12-21-8-1-2-9-21/h3-7,10-11H,1-2,8-9,12H2 |
InChIK : OGBGPQYZPGKGPJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : ab8c1638fd708567 |
TotalMolweight : 317.79 |
Molweight : 317.79 |
MonoisotopicMass : 317.098269 |
CLogP : 3.9103 |
CLogS : -4.966 |
H Acceptors : 2 |
TotalSurfaceArea : 238.14 |
Relative PSA : 0.069665 |
PolarSurfaceArea : 20.31 |
Druglikeness : 1.4078 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59091 |
Molecula Flexibility : 0.52752 |
Molecular Complexity : 0.75973 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
2 Click to Load Molecule - (2-Chloro-4-fluorophenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone
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