N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-chloro-5-(trifluoromethyl)aniline
Formula:C14H15N3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-chloro-5-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-chloro-5-(trifluoromethyl)aniline |
| MolecularFormula | C14H15N3ClF3 |
| Smiles | FC(c(cc1)cc(N/N=C2\C(CC3)CCN3C2)c1Cl)(F)F |
| InChI | InChI=1S/C14H15ClF3N3/c15-11-2-1-10(14(16,17)18)7-12(11)19-20-13-8-21-5-3-9(13)4-6-21/h1-2,7,9,19H,3-6,8H2 |
| InChIK | NQXLRUFWXQXTKG-UHFFFAOYSA-N |
| TotalMolweight | 317.741 |
| Molweight | 317.741 |
| MonoisotopicMass | 317.090658 |
| CLogP | 5.1236 |
| CLogS | -3.414 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 217.17 |
| Relative PSA | 0.12212 |
| PolarSurfaceArea | 27.63 |
| Druglikeness | -0.69132 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-chloro-5-(trifluoromethyl)aniline | 2 - N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-chloro-5-(trifluoromethyl)aniline
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