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C20H22N2F3 | Cheminformatics

1-[(E)-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

Molecular Formula : C20H22N2F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 1-[(E)-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

MolecularFormula : C20H22N2F3

Smiles : FC(c1cc(N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1)(F)F

InChI : InChI=1S/C20H21F3N2/c21-20(22,23)18-9-4-10-19(16-18)25-14-12-24(13-15-25)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/p+1

InChIK : KFONMTOGIJOUDV-UHFFFAOYSA-O

TotalMolweight : 347.403

Molweight : 347.403

MonoisotopicMass : 347.173507

CLogP : 2.3559

CLogS : -3.839

H Acceptors : 2

H Donors : 1

TotalSurfaceArea : 278.92

Relative PSA : 0.075792

PolarSurfaceArea : 7.68

Druglikeness : -5.5896

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 6

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

StereoCon :

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