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C21H18NO4F5 | Cheminformatics
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(E)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one

Molecular Formula : C21H18NO4F5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one

MolecularFormula : C21H18NO4F5

Smiles : O=C(/C=C/c1cc(OC(F)(F)F)ccc1)N1CC(COc(cc(cc2)F)c2F)OCC1

InChI : InChI=1S/C21H18F5NO4/c22-15-5-6-18(23)19(11-15)30-13-17-12-27(8-9-29-17)20(28)7-4-14-2-1-3-16(10-14)31-21(24,25)26/h1-7,10-11,17H,8-9,12-13H2/t17-/m1/s1

InChIK : FMVFBRLFMGKZOW-QGZVFWFLSA-N

TotalMolweight : 443.367

Molweight : 443.367

MonoisotopicMass : 443.115599

CLogP : 4.3071

CLogS : -4.675

H Acceptors : 5

TotalSurfaceArea : 313.77

Relative PSA : 0.14848

PolarSurfaceArea : 48

Druglikeness : -4.9917

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58065

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

StereoCon : racemate

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1 - (E)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
2 - (E)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
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