Chemical : (2,3,4,5,6-Pentafluorophenyl)methyl N-tert-butylcarbamate
Casrn : 98991-90-3 |
MolName : (2,3,4,5,6-Pentafluorophenyl)methyl N-tert-butylcarbamate |
MolecularFormula : C12H12NO2F5 |
Smiles : CC(C)(C)NC(OCc(c(F)c(c(F)c1F)F)c1F)=O |
InChI : InChI=1S/C12H12F5NO2/c1-12(2,3)18-11(19)20-4-5-6(13)8(15)10(17)9(16)7(5)14/h4H2,1-3H3,(H,18,19) |
InChIK : XDWFUSVWUIRXND-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2c30bc28e810d476 |
TotalMolweight : 297.222 |
Molweight : 297.222 |
MonoisotopicMass : 297.078819 |
CLogP : 2.9261 |
CLogS : -4.446 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 205.17 |
Relative PSA : 0.16815 |
PolarSurfaceArea : 38.33 |
Druglikeness : -9.8672 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.55 |
Molecula Flexibility : 0.50325 |
Molecular Complexity : 0.72591 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 6 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |