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Chemical ID: 4781388
Chemical ID:
4781388
Name [?]:
5-[(3,5-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILES [?]:
c1cc(ccc1c2nc(on2)Cc3cc(cc(c3)F)F)C(F)(F)F
InChi [?]:
InChI=1/C16H9F5N2O/c17-12-5-9(6-13(18)8-12)7-14-22-15(23-24-14)10-1-3-11(4-2-10)16(19,20)21/h1-6,8H,7H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,14,18,12,16,13,6,3,15,17,9,7,21,20,19,22,23,24,8,11,10/E:(1,2)(3,4)(5,6)(12,13)(17,18)(19,20,21)/rA:24nCCCCCCCNCONCCCCCCCFFCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s9;s12;s13;d14;s15;d16;d13s17;s17;s15;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9F5N2O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.16388 |
Area: | 492.936 |
Solvation: | -4.15952 |
Coulombic: | -38.0233 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.248 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.16 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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