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C20H17N2O3BrF4 | Cheminformatics

(E)-3-(3-bromo-4-fluorophenyl)-1-[2-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one

Molecular Formula : C20H17N2O3BrF4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-3-(3-bromo-4-fluorophenyl)-1-[2-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one

MolecularFormula : C20H17N2O3BrF4

Smiles : O=C(/C=C/c(cc1)cc(Br)c1F)N1CC(COc2ncc(C(F)(F)F)cc2)OCC1

InChI : InChI=1S/C20H17BrF4N2O3/c21-16-9-13(1-4-17(16)22)2-6-19(28)27-7-8-29-15(11-27)12-30-18-5-3-14(10-26-18)20(23,24)25/h1-6,9-10,15H,7-8,11-12H2/t15-/m1/s1

InChIK : IHFBTLFLDAQFCS-OAHLLOKOSA-N

TotalMolweight : 489.262

Molweight : 489.262

MonoisotopicMass : 488.035866

CLogP : 4.0313

CLogS : -4.68

H Acceptors : 5

TotalSurfaceArea : 314.81

Relative PSA : 0.15108

PolarSurfaceArea : 51.66

Druglikeness : -5.9717

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.63333

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

Request More Details | (E)-3-(3-bromo-4-fluorophenyl)-1-[2-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one


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