Chemical : (1-Bromo-2,2-difluoro-4-methylpent-3-en-1-yl)benzene
Casrn : 88493-29-2 |
MolName : (1-Bromo-2,2-difluoro-4-methylpent-3-en-1-yl)benzene |
MolecularFormula : C12H13BrF2 |
Smiles : CC(C)=CC(C(c1ccccc1)Br)(F)F |
InChI : InChI=1S/C12H13BrF2/c1-9(2)8-12(14,15)11(13)10-6-4-3-5-7-10/h3-8,11H,1-2H3/t11-/m1/s1 |
InChIK : YCVUGWCXSKLCQI-LLVKDONJSA-N |
CanonicalSyTyLFy : c16daadbd3d3b07e |
TotalMolweight : 275.135 |
Molweight : 275.135 |
MonoisotopicMass : 274.016867 |
CLogP : 5.1684 |
CLogS : -3.807 |
TotalSurfaceArea : 176.73 |
Druglikeness : -10.139 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.6 |
Molecula Flexibility : 0.62333 |
Molecular Complexity : 0.58251 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |