Chemical : (1R,4R,7R)-2,2-Difluoro-1,7-dimethylbicyclo[2.2.1]heptane-7-carbonyl fluoride
Casrn : 289722-47-0 |
MolName : (1R,4R,7R)-2,2-Difluoro-1,7-dimethylbicyclo[2.2.1]heptane-7-carbonyl fluoride |
MolecularFormula : C10H13OF3 |
Smiles : C[C@@](CC[C@@H]1C2)([C@]1(C)C(F)=O)C2(F)F |
InChI : InChI=1S/C10H13F3O/c1-8-4-3-6(5-10(8,12)13)9(8,2)7(11)14/h6H,3-5H2,1-2H3/t6-,8-,9+/m1/s1 |
InChIK : AVUXUIGGFQQKSN-VDAHYXPESA-N |
CanonicalSyTyLFy : cc0c813aaf8d9bf0 |
TotalMolweight : 206.206 |
Molweight : 206.206 |
MonoisotopicMass : 206.091849 |
CLogP : 2.4517 |
CLogS : -3.305 |
H Acceptors : 1 |
TotalSurfaceArea : 132.83 |
Relative PSA : 0.098171 |
PolarSurfaceArea : 17.07 |
Druglikeness : -8.1121 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.42857 |
Molecula Flexibility : 0.30814 |
Molecular Complexity : 0.84479 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
2 Click to Load Molecule - (1R,4R,7R)-2,2-Difluoro-1,7-dimethylbicyclo[2.2.1]heptane-7-carbonyl fluoride
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