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C21H17N2O3F7 | Cheminformatics

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

Molecular Formula : C21H17N2O3F7 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C21H17N2O3F7

Smiles : O=C(/C=C/c(cc1)c(C(F)(F)F)cc1F)N1CC(COc2ncc(C(F)(F)F)cc2)OCC1

InChI : InChI=1S/C21H17F7N2O3/c22-15-4-1-13(17(9-15)21(26,27)28)2-6-19(31)30-7-8-32-16(11-30)12-33-18-5-3-14(10-29-18)20(23,24)25/h1-6,9-10,16H,7-8,11-12H2/t16-/m1/s1

InChIK : BMELYXGMPBSYSP-MRXNPFEDSA-N

TotalMolweight : 478.363

Molweight : 478.363

MonoisotopicMass : 478.112739

CLogP : 4.1544

CLogS : -4.624

H Acceptors : 5

TotalSurfaceArea : 325.64

Relative PSA : 0.14605

PolarSurfaceArea : 51.66

Druglikeness : -4.1817

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57576

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

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


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