Chemical : Iridium--5-(trifluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]piperidine (1/1)
Casrn : 3-5-7224 |
MolName : Iridium--5-(trifluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]piperidine (1/1) |
MolecularFormula : Ir.C13H19NF6 |
Smiles : FC(C(CCC1)CC1C(CC1)NCC1C(F)(F)F)(F)F.[Ir] |
InChI : InChI=1S/C13H19F6N.Ir/c14-12(15,16)9-3-1-2-8(6-9)11-5-4-10(7-20-11)13(17,18)19;/h8-11,20H,1-7H2; |
InChIK : ZDMSVGNAICNIQS-UHFFFAOYSA-N |
CanonicalSyTyLFy : fc53701a4be011bc |
TotalMolweight : 495.509 |
Molweight : 303.289 |
MonoisotopicMass : 303.142167 |
CLogP : 3.9205 |
CLogS : -4.629 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 203.2 |
Relative PSA : 0.056398 |
PolarSurfaceArea : 12.03 |
Druglikeness : -8.2198 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55 |
Molecula Flexibility : 0.60195 |
Molecular Complexity : 0.71194 |
Fragments : 2 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 4 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 14 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
2 Click to Load Molecule - Iridium--5-(trifluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]piperidine (1/1)
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
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