Chem 1 3 3 Trifluoromethylphenylisoxazol 5 Ylethanol Dsrpl

Compound 363
  CheckMol                        TMF02:r0:m0
MF=C12H10F3NO2 MW=257.22
 18 19  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -1.4714   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -1.6127   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.9429   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -1.3066   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2837    0.0706   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.5544   -2.5073   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7787    0.2354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0494   -2.3425   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.4026    1.6127   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6733   -0.9653   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6727    2.9193   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.8740    1.9305   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6851    4.0376   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -6.0388    3.4255   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.3454    4.1789   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6521    3.4373   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3572    5.6857   -0.0000 C   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  1  0  0  0  0
  8 11 02  0  1  0  0
 10 12 02  0  1  0  0
 10 13 01  0  1  0  0
 12 14 01  0  1  0  0
 13 15 02  0  1  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 11 01  0  1  0  0
 14 15 01  0  1  0  0
M  END

1-(3-(3-(trifluoromethyl)phenyl)isoxazol-5-yl)etha

₹ 0.00 0.00

Chemical Name - 1-(3-(3-(trifluoromethyl)phenyl)isoxazol-5-yl)ethanol
Mol Weight - 257.21
Smiles - CC(c1cc(-c2cccc(C(F)(F)F)c2)no1)O

Property Name	Property Value
Mol Name	1-(3-(3-(trifluoromethyl)phenyl)isoxazol-5-yl)ethanol
Molweight	257.21
Monoisotopic Mass	257.066363
Clogp	2.4118
Clogs	-3.248
H Acceptors	3
H Donors	1
Total Surface Area	182.04
Relative Psa	0.20973
Polar Surface Area	46.26
Druglikeness	-7.1532
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.55556
Molecular Flexibility	0.48612
Molecular Complexity	0.76387
Fragments	1
Non H Atoms	18
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	1
Rotatable Bonds	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	4
Symmetric Atoms	2
Aromatic Nitrogens	1
Smiles	CC(c1cc(-c2cccc(C(F)(F)F)c2)no1)O
InChIKey	InChI=1S/C12H10F3NO2/c1-7(17)11-6-10(16-18-11)8-3-2-4-9(5-8)12(13,14)15/h2-7,17H,1H3
InChI	JXEFDHOZDUDKFJ-UHFFFAOYSA-N

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1-(3-(3-(trifluoromethyl)phenyl)isoxazol-5-yl)etha