Chemical : (2R,3R)-1-Chloro-2-(2,4-difluorophenyl)butane-2,3-diol
Casrn : 832152-01-9 |
MolName : (2R,3R)-1-Chloro-2-(2,4-difluorophenyl)butane-2,3-diol |
MolecularFormula : C10H11O2ClF2 |
Smiles : C[C@H]([C@@](CCl)(c(ccc(F)c1)c1F)O)O |
InChI : InChI=1S/C10H11ClF2O2/c1-6(14)10(15,5-11)8-3-2-7(12)4-9(8)13/h2-4,6,14-15H,5H2,1H3/t6-,10+/m1/s1 |
InChIK : UMLHOYWHPRHIIO-LDWIPMOCSA-N |
CanonicalSyTyLFy : 680884ab485ab8d7 |
TotalMolweight : 236.644 |
Molweight : 236.644 |
MonoisotopicMass : 236.041563 |
CLogP : 1.799 |
CLogS : -2.885 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 163.01 |
Relative PSA : 0.16073 |
PolarSurfaceArea : 40.46 |
Druglikeness : -2.205 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.59193 |
Molecular Complexity : 0.71675 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |