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C21H17NO3F6 | Cheminformatics
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(E)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one

Molecular Formula : C21H17NO3F6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one is a drug-like molecule.

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

MolecularFormula : C21H17NO3F6

Smiles : O=C(/C=C/c(cc1)c(C(F)(F)F)cc1F)N1CC(COc(cc(cc2)F)c2F)OCC1

InChI : InChI=1S/C21H17F6NO3/c22-14-3-1-13(17(9-14)21(25,26)27)2-6-20(29)28-7-8-30-16(11-28)12-31-19-10-15(23)4-5-18(19)24/h1-6,9-10,16H,7-8,11-12H2/t16-/m1/s1

InChIK : HPFCBQXIJZPFBG-MRXNPFEDSA-N

TotalMolweight : 445.358

Molweight : 445.358

MonoisotopicMass : 445.111262

CLogP : 4.1572

CLogS : -4.744

H Acceptors : 4

TotalSurfaceArea : 310.12

Relative PSA : 0.11799

PolarSurfaceArea : 38.77

Druglikeness : -4.1817

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.54839

Fragments : 1

Non HAtoms : 31

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

StereoCon : racemate

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