Chemical : (2,2,3,3,4,4,5,5-Octafluoropentyl)propanedinitrile
Casrn : 771561-37-6 |
MolName : (2,2,3,3,4,4,5,5-Octafluoropentyl)propanedinitrile |
MolecularFormula : C8H4N2F8 |
Smiles : N#CC(CC(C(C(C(F)F)(F)F)(F)F)(F)F)C#N |
InChI : InChI=1S/C8H4F8N2/c9-5(10)7(13,14)8(15,16)6(11,12)1-4(2-17)3-18/h4-5H,1H2 |
InChIK : VUXCOBBENDQJNZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9fc086a1b5ffd14b |
TotalMolweight : 280.118 |
Molweight : 280.118 |
MonoisotopicMass : 280.024672 |
CLogP : 2.4903 |
CLogS : -4.605 |
H Acceptors : 2 |
TotalSurfaceArea : 177.71 |
Relative PSA : 0.15261 |
PolarSurfaceArea : 47.58 |
Druglikeness : -58.764 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : 1,1-dinitrile |
Shape Index : 0.5 |
Molecula Flexibility : 0.53075 |
Molecular Complexity : 0.65353 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Sp3Atoms : 6 |
Symmetricatoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |