Chemical : (2,5-Difluorophenyl)acetonitrile
Casrn : 69584-87-8 |
MolName : (2,5-Difluorophenyl)acetonitrile |
MolecularFormula : C8H5NF2 |
Smiles : N#CCc(cc(cc1)F)c1F |
InChI : InChI=1S/C8H5F2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2 |
InChIK : UIMMFRUOZOWROM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 23a45388db45952c |
TotalMolweight : 153.131 |
Molweight : 153.131 |
MonoisotopicMass : 153.039005 |
CLogP : 1.8663 |
CLogS : -2.895 |
H Acceptors : 1 |
TotalSurfaceArea : 121.43 |
Relative PSA : 0.11167 |
PolarSurfaceArea : 23.79 |
Druglikeness : -10.545 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.32301 |
Molecular Complexity : 0.69315 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |