Chemical : (1R)-4-(Trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
Casrn : 1202577-82-9 |
MolName : (1R)-4-(Trifluoromethyl)-2,3-dihydro-1H-inden-1-ol |
MolecularFormula : C10H9OF3 |
Smiles : O[C@H]1c2cccc(C(F)(F)F)c2CC1 |
InChI : InChI=1S/C10H9F3O/c11-10(12,13)8-3-1-2-7-6(8)4-5-9(7)14/h1-3,9,14H,4-5H2/t9-/m0/s1 |
InChIK : WYRONQVMJMJUKG-VIFPVBQESA-N |
CanonicalSyTyLFy : 173a158d1fb8fc77 |
TotalMolweight : 202.174 |
Molweight : 202.174 |
MonoisotopicMass : 202.060549 |
CLogP : 2.5967 |
CLogS : -2.668 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 135.59 |
Relative PSA : 0.096615 |
PolarSurfaceArea : 20.23 |
Druglikeness : -8.613 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.32568 |
Molecular Complexity : 0.78878 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |