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Chemical ID: 4116668
Chemical ID:
4116668
Name [?]:
2-(trifluoromethoxy)benzene-1,4-dicarbonitrile
SMILES [?]:
c1cc(c(cc1C#N)OC(F)(F)F)C#N
InChi [?]:
InChI=1/C9H3F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-3H
InChi Info:
AuxInfo=1/0/N:1,2,5,7,14,6,3,4,10,11,12,13,8,15,9/E:(10,11,12)/rA:15nCCCCCCCNOCFFFCN/rB:s1;d2;s3;d4;d1s5;s6;t7;s4;s9;s10;s10;s10;s3;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H3F3N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.68011 |
Area: | 356.752 |
Solvation: | -2.23869 |
Coulombic: | -37.9306 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 212.128 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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