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C15H18N2OF3 | Cheminformatics

2,2,2-trifluoro-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone

Molecular Formula : C15H18N2OF3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 2,2,2-trifluoro-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone

MolecularFormula : C15H18N2OF3

Smiles : O=C(C(F)(F)F)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C15H17F3N2O/c16-15(17,18)14(21)20-11-9-19(10-12-20)8-4-7-13-5-2-1-3-6-13/h1-7H,8-12H2/p+1

InChIK : BZLIZRVURLAONX-UHFFFAOYSA-O

TotalMolweight : 299.315

Molweight : 299.315

MonoisotopicMass : 299.137122

CLogP : 0.5534

CLogS : -2.238

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 236.91

Relative PSA : 0.14427

PolarSurfaceArea : 24.75

Druglikeness : -24.448

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Symmetricatoms : 6

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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