Chem 3 Perfluorophenylbenzocisoxazole Dsrpl

Compound 370
  CheckMol                        TMF02:r0:m0
MF=C13H4F5NO MW=285.18
 20 22  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -0.7305   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6158    0.0236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3197   -2.2152   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6276    1.5318   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237   -0.7070   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0353   -2.9575   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -2.9457   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2315    0.0589   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -2.1916   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6393   -4.4303   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -2.9339   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4083   -4.4067   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -6.6219   -2.3094   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.8811   -4.7013   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -7.6352   -3.4052   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.0932   -0.8719   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1081   -3.0871   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.5661   -0.5538   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.5794   -1.6496   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7  1  0  0  0  0
  4  8 02  0  1  0  0
  6  9  1  0  0  0  0
  6 10 02  0  1  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13 01  0  1  0  0
 12 14 02  0  1  0  0
 13 15 01  0  1  0  0
 14 16 01  0  2  0  0
 14 17 01  0  1  0  0
 16 18 01  0  1  0  0
 17 19 02  0  1  0  0
 18 20 02  0  1  0  0
  8 10 01  0  1  0  0
 15 16 02  0  1  0  0
 19 20 01  0  1  0  0
M  END

3-(perfluorophenyl)benzo[c]isoxazole

₹ 0.00 0.00

Chemical Name - 3-(perfluorophenyl)benzo[c]isoxazole
Mol Weight - 285.171
Smiles - Fc(c(-c1c(cccc2)c2no1)c(c(F)c1F)F)c1F

Property Name	Property Value
Mol Name	3-(perfluorophenyl)benzo[c]isoxazole
Molweight	285.171
Monoisotopic Mass	285.021304
Clogp	3.641
Clogs	-5.562
H Acceptors	2
Total Surface Area	187.82
Relative Psa	0.13353
Polar Surface Area	26.03
Druglikeness	0.037976
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.29422
Molecular Complexity	0.88492
Fragments	1
Non H Atoms	20
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	1
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Symmetric Atoms	4
Aromatic Nitrogens	1
Smiles	Fc(c(-c1c(cccc2)c2no1)c(c(F)c1F)F)c1F
InChIKey	InChI=1S/C13H4F5NO/c14-8-7(9(15)11(17)12(18)10(8)16)13-5-3-1-2-4-6(5)19-20-13/h1-4H
InChI	YSGAFHSZSJFDNV-UHFFFAOYSA-N

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3-(perfluorophenyl)benzo[c]isoxazole