Chemical : Potassium trifluoro{2-[(piperidin-1-yl)methyl]phenyl}borate(1-)--hydrogen chloride (1/1/1)
Casrn : 1025113-82-9 |
MolName : Potassium trifluoro{2-[(piperidin-1-yl)methyl]phenyl}borate(1-)--hydrogen chloride (1/1/1) |
MolecularFormula : K.HCl.C12H16NBF3 |
Smiles : F[B-](c1c(CN2CCCCC2)cccc1)(F)F.Cl.[K+] |
InChI : InChI=1S/C12H16BF3N.ClH.K/c14-13(15,16)12-7-3-2-6-11(12)10-17-8-4-1-5-9-17;;/h2-3,6-7H,1,4-5,8-10H2;1H;/q-1;;+1 |
InChIK : NRBGTTIXDUQZSJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 29ebaad84cb0901d |
TotalMolweight : 317.63 |
Molweight : 242.071 |
MonoisotopicMass : 242.132788 |
CLogP : 2.1389 |
CLogS : -1.905 |
H Acceptors : 1 |
TotalSurfaceArea : 185.21 |
Relative PSA : 0.019167 |
PolarSurfaceArea : 3.24 |
Druglikeness : -9.4575 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.52941 |
Molecula Flexibility : 0.52857 |
Molecular Complexity : 0.68511 |
Fragments : 3 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
2 Click to Load Molecule - Potassium trifluoro{2-[(piperidin-1-yl)methyl]phenyl}borate(1-)--hydrogen chloride (1/1/1)
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