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C22H19NO5F4 (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one | Chemryt

(E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one

Molecular Formula : C22H19NO5F4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one

MolecularFormula : C22H19NO5F4

Smiles : O=C(/C=C/c(cc1)c(C(F)(F)F)cc1F)N1CC(COc(cc2)cc3c2OCO3)OCC1

InChI : InChI=1S/C22H19F4NO5/c23-15-3-1-14(18(9-15)22(24,25)26)2-6-21(28)27-7-8-29-17(11-27)12-30-16-4-5-19-20(10-16)32-13-31-19/h1-6,9-10,17H,7-8,11-13H2/t17-/m1/s1

InChIK : GRBFANMUGACHMZ-QGZVFWFLSA-N

TotalMolweight : 453.387

Molweight : 453.387

MonoisotopicMass : 453.119936

CLogP : 4.067

CLogS : -4.827

H Acceptors : 6

TotalSurfaceArea : 317.68

Relative PSA : 0.17814

PolarSurfaceArea : 57.23

Druglikeness : -4.2087

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.5625

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 11

Symmetricatoms : 2

Amides : 1

StereoCon : racemate

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