Chemical : (1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)di(4,1-phenylene) dicyanate
Casrn : 147035-52-7 |
MolName : (1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)di(4,1-phenylene) dicyanate |
MolecularFormula : C17H8N2O2F6 |
Smiles : N#COc1ccc(C(C(F)(F)F)(C(F)(F)F)c(cc2)ccc2OC#N)cc1 |
InChI : InChI=1S/C17H8F6N2O2/c18-16(19,20)15(17(21,22)23,11-1-5-13(6-2-11)26-9-24)12-3-7-14(8-4-12)27-10-25/h1-8H |
InChIK : INHGSGHLQLYYND-UHFFFAOYSA-N |
CanonicalSyTyLFy : c14bf7b23595b82e |
TotalMolweight : 386.251 |
Molweight : 386.251 |
MonoisotopicMass : 386.048996 |
CLogP : 3.7123 |
CLogS : -5.073 |
H Acceptors : 4 |
TotalSurfaceArea : 265.77 |
Relative PSA : 0.1773 |
PolarSurfaceArea : 66.04 |
Druglikeness : -13.714 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.54055 |
Molecular Complexity : 0.74654 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 17 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
2 Click to Load Molecule - (1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)di(4,1-phenylene) dicyanate
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