Chemical : (2S)-2-Amino-3,3,3-trifluoropropan-1-ol
Casrn : 561323-79-3 |
MolName : (2S)-2-Amino-3,3,3-trifluoropropan-1-ol |
MolecularFormula : C3H6NOF3 |
Smiles : N[C@@H](CO)C(F)(F)F |
InChI : InChI=1S/C3H6F3NO/c4-3(5,6)2(7)1-8/h2,8H,1,7H2/t2-/m0/s1 |
InChIK : SGTSVIYDHWMNGL-REOHCLBHSA-N |
CanonicalSyTyLFy : b7d86dd170038ecf |
TotalMolweight : 129.081 |
Molweight : 129.081 |
MonoisotopicMass : 129.040148 |
CLogP : -0.4304 |
CLogS : -1.164 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 84.09 |
Relative PSA : 0.33738 |
PolarSurfaceArea : 46.25 |
Druglikeness : -12.093 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.7602 |
Molecular Complexity : 0.8283 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |