Chemical : (1,1,2,3,3,3-Hexafluoropropoxy)acetic acid
Casrn : 919005-38-2 |
MolName : (1,1,2,3,3,3-Hexafluoropropoxy)acetic acid |
MolecularFormula : C5H4O3F6 |
Smiles : OC(COC(C(C(F)(F)F)F)(F)F)=O |
InChI : InChI=1S/C5H4F6O3/c6-3(4(7,8)9)5(10,11)14-1-2(12)13/h3H,1H2,(H,12,13)/t3-/m1/s1 |
InChIK : WHGFMLVGYMAHGO-GSVOUGTGSA-N |
CanonicalSyTyLFy : ba36dc0313a9d1af |
TotalMolweight : 226.072 |
Molweight : 226.072 |
MonoisotopicMass : 226.006463 |
CLogP : 0.9363 |
CLogS : -2.238 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 132.78 |
Relative PSA : 0.27218 |
PolarSurfaceArea : 46.53 |
Druglikeness : -20.741 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.78801 |
Molecular Complexity : 0.64864 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Sp3Atoms : 6 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |