Chemical : (2-Chloro-3-fluoropyridin-4-yl)methanol
Casrn : 946127-54-4 |
MolName : (2-Chloro-3-fluoropyridin-4-yl)methanol |
MolecularFormula : C6H5NOClF |
Smiles : OCc(ccnc1Cl)c1F |
InChI : InChI=1S/C6H5ClFNO/c7-6-5(8)4(3-10)1-2-9-6/h1-2,10H,3H2 |
InChIK : GMUIRRXRGQQTNZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : c984e858d072cfb7 |
TotalMolweight : 161.563 |
Molweight : 161.563 |
MonoisotopicMass : 161.004369 |
CLogP : 0.8656 |
CLogS : -1.518 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 113.9 |
Relative PSA : 0.21133 |
PolarSurfaceArea : 33.12 |
Druglikeness : -3.0737 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.30398 |
Molecular Complexity : 0.72218 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |