Chemical : (2-Amino-4,5-difluorophenyl)methanol
Casrn : 748805-87-0 |
MolName : (2-Amino-4,5-difluorophenyl)methanol |
MolecularFormula : C7H7NOF2 |
Smiles : Nc(c(CO)c1)cc(F)c1F |
InChI : InChI=1S/C7H7F2NO/c8-5-1-4(3-11)7(10)2-6(5)9/h1-2,11H,3,10H2 |
InChIK : QECPLCJBCKMTSG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6a0988a373048c4b |
TotalMolweight : 159.135 |
Molweight : 159.135 |
MonoisotopicMass : 159.04957 |
CLogP : 0.5866 |
CLogS : -2.204 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 114.59 |
Relative PSA : 0.24758 |
PolarSurfaceArea : 46.25 |
Druglikeness : -3.2173 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.28347 |
Molecular Complexity : 0.72752 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |