Chem 5 Trifluoromethyl 2 4 Trifluoromethylphenyl 25 Dihydroisoxazole

Compound 390
  CheckMol                        TMF02:r0:m0
MF=C12H7F6NO3 MW=327.19
 22 23  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.5992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -1.9504   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -1.1984   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.7755   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.4896    0.9399   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.1279    1.9974   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1123    2.3146   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.7507    3.3721   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.2428    3.5366   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.8655    4.9112   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    6.2154   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    5.2285   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    7.3316   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    6.7206   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    8.8003   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8029    7.4726   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    9.1175   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   10.2689   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    8.5065   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146    8.9765   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1071    6.7324   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 02  0  1  0  0
 10 11  1  0  0  0  0
 11 12  1  0  1  0  0
 11 13  1  0  1  0  0
 12 14  1  0  1  0  0
 13 15  2  0  1  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
  9 10 01  0  1  0  0
 14 15  1  0  1  0  0
M  END

5-(trifluoromethyl)-2-(4-(trifluoromethyl)phenyl)-

₹ 0.00 0.00

Chemical Name - 5-(trifluoromethyl)-2-(4-(trifluoromethyl)phenyl)-2,5-dihydroisoxazole-4-carboxylicacid
Mol Weight - 327.18
Smiles - OC(C1=CN(c2ccc(C(F)(F)F)cc2)OC1C(F)(F)F)=O

Property Name	Property Value
Mol Name	5-(trifluoromethyl)-2-(4-(trifluoromethyl)phenyl)-2,5-dihydroisoxazole-4-carboxylicacid
Molweight	327.18
Monoisotopic Mass	327.033012
Clogp	2.2544
Clogs	-3.301
H Acceptors	4
H Donors	1
Total Surface Area	200.29
Relative Psa	0.19816
Polar Surface Area	49.77
Druglikeness	-8.0875
Mutagenic	high
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.47799
Molecular Complexity	0.79493
Fragments	1
Non H Atoms	22
Non Ch Atoms	10
Electronegative Atoms	10
Stereo Centers	1
Rotatable Bonds	4
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	6
Symmetric Atoms	6
Acidic Oxygens	1
Smiles	OC(C1=CN(c2ccc(C(F)(F)F)cc2)OC1C(F)(F)F)=O
InChIKey	InChI=1S/C12H7F6NO3/c13-11(14,15)6-1-3-7(4-2-6)19-5-8(10(20)21)9(22-19)12(16,17)18/h1-5,9H,(H,20,21)
InChI	QTDVBTNPXNKFTI-UHFFFAOYSA-N

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1 - 5-(trifluoromethyl)-2-(4-(trifluoromethyl)phenyl)-2,5-dihydroisoxazole-4-carboxylicacid
2 - 5-(trifluoromethyl)-2-(4-(trifluoromethyl)phenyl)-2,5-dihydroisoxazole-4-carboxylicacid

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5-(trifluoromethyl)-2-(4-(trifluoromethyl)phenyl)-