Chemical : (2R,4R)-1-(Chloroacetyl)-4-fluoropyrrolidine-2-carbonitrile
Casrn : 651056-43-8 |
MolName : (2R,4R)-1-(Chloroacetyl)-4-fluoropyrrolidine-2-carbonitrile |
MolecularFormula : C7H8N2OClF |
Smiles : N#C[C@@H](C[C@H](C1)F)N1C(CCl)=O |
InChI : InChI=1S/C7H8ClFN2O/c8-2-7(12)11-4-5(9)1-6(11)3-10/h5-6H,1-2,4H2/t5-,6+/m0/s1 |
InChIK : DMQSZIMWOFNPNR-NTSWFWBYSA-N |
CanonicalSyTyLFy : 3321d0905710b693 |
TotalMolweight : 190.605 |
Molweight : 190.605 |
MonoisotopicMass : 190.030918 |
CLogP : 0.3607 |
CLogS : -1.885 |
H Acceptors : 3 |
TotalSurfaceArea : 137.81 |
Relative PSA : 0.21878 |
PolarSurfaceArea : 44.1 |
Druglikeness : -1.8118 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.43328 |
Molecular Complexity : 0.68786 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |