Chemical : (2-Chloro-4-fluorophenyl){2-[(pyrrolidin-1-yl)methyl]phenyl}methanone
Casrn : 898774-87-3 |
MolName : (2-Chloro-4-fluorophenyl){2-[(pyrrolidin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C18H17NOClF |
Smiles : O=C(c1c(CN2CCCC2)cccc1)c(ccc(F)c1)c1Cl |
InChI : InChI=1S/C18H17ClFNO/c19-17-11-14(20)7-8-16(17)18(22)15-6-2-1-5-13(15)12-21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10,12H2 |
InChIK : GUIVEUYOKOERHR-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9ed7f3a8b45900a6 |
TotalMolweight : 317.79 |
Molweight : 317.79 |
MonoisotopicMass : 317.098269 |
CLogP : 3.9103 |
CLogS : -4.966 |
H Acceptors : 2 |
TotalSurfaceArea : 238.14 |
Relative PSA : 0.069665 |
PolarSurfaceArea : 20.31 |
Druglikeness : 1.4078 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.5315 |
Molecular Complexity : 0.78763 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
2 Click to Load Molecule - (2-Chloro-4-fluorophenyl){2-[(pyrrolidin-1-yl)methyl]phenyl}methanone
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|