Chemical : (2S)-2-(Nonafluorobutyl)octan-1-ol
Casrn : 1180131-16-1 |
MolName : (2S)-2-(Nonafluorobutyl)octan-1-ol |
MolecularFormula : C12H17OF9 |
Smiles : CCCCCC[C@@H](CO)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F |
InChI : InChI=1S/C12H17F9O/c1-2-3-4-5-6-8(7-22)9(13,14)10(15,16)11(17,18)12(19,20)21/h8,22H,2-7H2,1H3/t8-/m0/s1 |
InChIK : YZHBNWFCJSAYBH-QMMMGPOBSA-N |
CanonicalSyTyLFy : 63da3fcad2a700d2 |
TotalMolweight : 348.248 |
Molweight : 348.248 |
MonoisotopicMass : 348.113567 |
CLogP : 5.6065 |
CLogS : -5.151 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 225.96 |
Relative PSA : 0.057975 |
PolarSurfaceArea : 20.23 |
Druglikeness : -121.27 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.67216 |
Molecular Complexity : 0.77436 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 10 |
Sp3Atoms : 13 |
Symmetricatoms : 5 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |