Chemical : (2R)-2-Amino-4,4-difluorobutanoic acid
Casrn : 185348-78-1 |
MolName : (2R)-2-Amino-4,4-difluorobutanoic acid |
MolecularFormula : C4H7NO2F2 |
Smiles : N[C@H](CC(F)F)C(O)=O |
InChI : InChI=1S/C4H7F2NO2/c5-3(6)1-2(7)4(8)9/h2-3H,1,7H2,(H,8,9)/t2-/m1/s1 |
InChIK : VIUCNIMDPZQXAD-UWTATZPHSA-N |
CanonicalSyTyLFy : bac020ab8988b94a |
TotalMolweight : 139.101 |
Molweight : 139.101 |
MonoisotopicMass : 139.044485 |
CLogP : -2.7689 |
CLogS : -1.147 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 97.58 |
Relative PSA : 0.42437 |
PolarSurfaceArea : 63.32 |
Druglikeness : -14.085 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.77243 |
Molecular Complexity : 0.62123 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |