Chemical : (1s,4s)-4-(Heptafluoropropyl)cyclohexane-1-carboxamide
Casrn : 88951-18-2 |
MolName : (1s,4s)-4-(Heptafluoropropyl)cyclohexane-1-carboxamide |
MolecularFormula : C10H12NOF7 |
Smiles : NC([C@H](CC1)CC[C@H]1C(C(C(F)(F)F)(F)F)(F)F)=O |
InChI : InChI=1S/C10H12F7NO/c11-8(12,9(13,14)10(15,16)17)6-3-1-5(2-4-6)7(18)19/h5-6H,1-4H2,(H2,18,19) |
InChIK : BMXVWOGRMNOISH-UHFFFAOYSA-N |
CanonicalSyTyLFy : c7e2a3b31d9ca0c3 |
TotalMolweight : 295.197 |
Molweight : 295.197 |
MonoisotopicMass : 295.08071 |
CLogP : 2.8188 |
CLogS : -4.197 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 181.99 |
Relative PSA : 0.15556 |
PolarSurfaceArea : 43.09 |
Druglikeness : -65.478 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.5838 |
Molecular Complexity : 0.73701 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 6 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |